| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
|
| H | Hydrogen, atom | 52.10 | 0.00 | 0.00 | a |
| H2 | Hydrogen | 0.00 | -32.01 | -25.73 | b |
| He | Helium, atom | 0.00 | 0.00 | 0.00 | a |
| Li | Lithium, cation | 163.91 | -14.71 | -16.89 | c |
| Li | Lithium, 2P(u) 2s(0) 2p(1) | 81.20 | 11.48 | 3.04 | d |
| Li | Lithium, atom | 38.41 | 0.00 | 0.00 | a |
| LiH | Lithium hydride | 33.28 | -0.70 | 9.09 | c |
| Li2 | Lithium dimer | 51.60 | -15.76 | -20.58 | c |
| Be | Beryllium, atom | 76.96 | 0.00 | 0.00 | a |
| BeH | Beryllium hydride, cation | 276.40 | -38.71 | -24.76 | e |
| BeH | Beryllium hydride | 75.60 | -13.12 | -6.19 | c |
| BeH2 | Beryllium dihydride | 30.00 | -11.32 | 13.69 | e |
| LiBeH | Lithium beryllium hydride | 75.80 | 0.68 | 0.55 | f |
| Be2 | Beryllium, dimer | 152.30 | -2.13 | -7.73 | e |
| B | Boron, cation | 229.74 | -13.29 | 32.07 | g |
| B | Boron, atom | 135.70 | -37.24 | -5.54 | g |
| BH | Borane(1) | 107.40 | -4.85 | -6.49 | h |
| BH2 | Borane(2) | 81.30 | -5.88 | -4.42 | i |
| BH3 | Borane | 23.90 | -0.36 | 8.86 | h |
| B2 | Boron dimer | 198.40 | -42.46 | 0.71 | h |
| B2H4 | Diborane(4) | 45.70 | -7.02 | 11.64 | j |
| B2H6 | Diborane | 8.50 | 4.14 | 5.59 | c |
| B4H10 | Tetraborane(10) | 15.80 | -10.18 | -5.41 | c |
| B5H9 | Pentaborane(9) | 17.50 | 7.21 | 12.74 | c |
| B5H11 | Pentaborane(11) | 24.30 | -6.18 | -4.76 | k |
| B6H10 | Hexaborane(10) | 22.60 | 1.42 | 3.36 | c |
| B10H14 | Decaborane(14) | 7.10 | -1.67 | -14.06 | k |
| C | Carbon, atom | 170.89 | 0.00 | 0.00 | a |
| CH | Methylidyne | 142.40 | -3.24 | -0.95 | l |
| CH2 | Methylene, singlet | 99.80 | 3.08 | 6.10 | e |
| CH2 | Methylene, triplet | 99.80 | -20.98 | -25.47 | m |
| CH3 | Methyl, cation | 261.00 | -8.68 | -3.70 | n |
| CH4 | Methane | -17.89 | 3.49 | 5.60 | o |
| LiCH3 | Methyl lithium | 25.20 | -2.26 | -4.48 | f |
| C2H2 | Acetylene | 54.34 | 2.80 | 2.41 | o |
| C2H3 | Vinyl, cation | 266.00 | -5.53 | -4.49 | p |
| C2H3 | Vinyl | 59.60 | -1.61 | -2.24 | p |
| C2H4 | Ethylene, cation | 257.00 | -11.31 | -10.40 | q |
| C2H4 | Ethylene | 12.45 | 1.41 | 3.26 | o |
| C2H4 | Methylmethylene | 90.30 | -11.41 | -10.03 | r |
| C2H5 | Ethyl, cation | 216.00 | -1.51 | -0.12 | s |
| C2H5 | Ethyl radical | 25.00 | -8.08 | -7.80 | t |
| C2H6 | Ethane | -20.04 | 1.84 | 4.22 | g |
| LiC2H | Lithium acetylide | 64.90 | 13.01 | 14.71 | e |
| LiC2H3 | LiCH=CH2 | 49.70 | -6.09 | -5.02 | u |
| LiC2H5 | Ethyl lithium | 26.20 | -8.27 | -9.24 | f |
| B4C2H6 | C2B4H6 | 29.40 | 28.22 | 25.83 | i |
| C3 | Carbon, trimer | 196.00 | -13.86 | -12.05 | e |
| C3H3 | Cyclopropenyl, cation | 257.00 | 14.21 | 11.25 | q |
| C3H3 | Propynyl, cation | 281.00 | -1.13 | -0.60 | q |
| C3H4 | Allene | 45.63 | -8.78 | -8.11 | o |
| C3H4 | Cyclopropene | 66.20 | -2.99 | -5.28 | o |
| C3H4 | Propyne | 44.39 | 1.60 | 0.97 | o |
| C3H5 | Allyl, cation | 226.00 | 2.53 | 4.17 | q |
| C3H5 | Cyclopropyl, cation | 235.00 | 18.34 | 15.51 | q |
| C3H5 | Propenyl, cation | 237.00 | -8.30 | -9.39 | q |
| C3H5 | Allyl | 40.00 | -8.64 | -8.73 | p |
| C3H6 | Cyclopropane | 12.73 | -0.71 | -1.48 | o |
| C3H6 | Propene | 4.88 | -0.69 | 0.74 | o |
| C3H7 | i-Propyl radical | 16.80 | -11.01 | -11.02 | t |
| C3H8 | Propane | -24.83 | 1.74 | 3.86 | o |
| LiC3H7 | Isopropyl lithium | 24.40 | -11.14 | -11.57 | f |
| BC3H9 | Trimethylborane | -29.30 | 5.41 | 5.08 | h |
| C4 | Carbon, tetramer | 232.00 | 16.19 | 15.62 | e |
| C4H2 | Diacetylene | 113.00 | -0.29 | -2.15 | v |
| C4H4 | Vinylacetylene | 72.80 | -3.09 | -3.68 | v |
| C4H6 | 1,2-Butadiene | 38.80 | -9.82 | -8.66 | o |
| C4H6 | 1,3-Butadiene | 26.01 | 1.16 | 2.45 | o |
| C4H6 | 1-Butyne | 39.50 | 2.17 | 1.66 | o |
| C4H6 | 2-Butyne | 34.70 | 0.62 | 0.44 | o |
| C4H6 | Bicyclobutane | 51.90 | 13.64 | 7.61 | o |
| C4H6 | Cyclobutene | 37.45 | -0.26 | -3.69 | w |
| C4H6 | Methyl cyclopropene | 58.20 | -5.05 | -8.05 | o |
| C4H6 | Methylenecyclopropane | 47.92 | -9.82 | -12.09 | o |
| C4H7 | 2-Butenyl, cation | 200.00 | 4.92 | 4.78 | q |
| C4H7 | Cyclobutyl, cation | 213.00 | 6.62 | 2.30 | q |
| C4H8 | 1-Butene | -0.20 | -0.10 | 1.43 | o |
| C4H8 | cis-2-Butene | -1.86 | -2.25 | -0.64 | o |
| C4H8 | Cyclobutane | 6.78 | -9.05 | -10.29 | o |
| C4H8 | Isobutene | -4.30 | -1.35 | -0.75 | o |
| C4H8 | trans-2-Butene | -3.00 | -2.08 | -0.46 | o |
| C4H9 | Isobutyl, cation | 176.00 | -12.39 | -16.13 | q |
| C4H9 | Isobutyl | 4.50 | -9.02 | -9.52 | t |
| C4H10 | Isobutane | -32.41 | 3.46 | 4.90 | o |
| C4H10 | n-Butane, trans | -30.36 | 2.15 | 4.32 | o |
| LiC4H9 | n-Butyl lithium | 9.50 | -3.76 | -5.08 | i |
| LiC4H9 | t-Butyl lithium | 21.20 | -21.09 | -20.49 | f |
| B2C4H6 | C4B2H6 | 70.80 | 10.58 | -0.81 | i |
| C5H5 | Cyclopentadienyl, anion | 21.30 | -9.07 | -3.75 | x |
| C5H6 | Cyclopentadiene | 32.10 | 0.20 | -0.02 | w |
| C5H8 | 1,2-Dimethyl cyclopropene | 46.40 | -2.95 | -6.14 | y |
| C5H8 | 1,4-Pentadiene | 25.30 | -2.91 | -1.88 | o |
| C5H8 | 1,cis-3-Pentadiene | 19.10 | -0.68 | 0.40 | o |
| C5H8 | 1,trans-3-Pentadiene | 18.10 | -0.27 | 1.05 | o |
| C5H8 | Bicyclo(2.1.0)-pentane | 37.30 | -0.40 | -5.83 | y |
| C5H8 | Cyclopentene | 8.30 | -2.92 | -3.22 | w |
| C5H8 | Isoprene | 18.00 | 0.51 | 1.34 | z |
| C5H8 | Methylene cyclobutane | 29.10 | -10.67 | -13.98 | aa |
| C5H8 | Spiropentane | 44.30 | -5.82 | -11.09 | o |
| C5H9 | Cyclopentyl, cation | 188.00 | -0.54 | -2.29 | bb |
| C5H10 | 2-Methyl-2-butene | -9.92 | -3.55 | -2.19 | g |
| C5H10 | cis-2-Pentene | -6.14 | -2.75 | -1.04 | cc |
| C5H10 | cis-Dimethylcyclopropane | 1.30 | -1.46 | -3.46 | y |
| C5H10 | Cyclopentane | -18.30 | -1.65 | -1.83 | w |
| C5H10 | trans-2-Pentene | -7.90 | -1.86 | -0.04 | o |
| C5H11 | Neopentyl, anion | 3.20 | 3.88 | 11.39 | g |
| C5H12 | Isopentane | -36.80 | 3.34 | 5.12 | g |
| C5H12 | n-Pentane | -35.10 | 1.81 | 4.08 | o |
| C5H12 | Neopentane | -40.30 | 4.77 | 5.28 | o |
| C6H6 | Benzene | 19.81 | 3.15 | 4.38 | o |
| C6H6 | Fulvene | 47.50 | 7.56 | 6.20 | o |
| C6H8 | (E)-1,3,5-Hexatriene | 40.10 | -0.09 | 1.07 | g |
| C6H8 | (Z)-1,3,5-Hexatriene | 41.10 | 0.05 | 1.00 | g |
| C6H8 | 1,3-Cyclohexadiene | 25.40 | -5.19 | -6.09 | o |
| C6H8 | 1,4-Cyclohexadiene | 25.00 | -5.02 | -6.27 | z |
| C6H10 | 1,2-Dimethylcyclobutene | 19.80 | -3.34 | -7.75 | y |
| C6H10 | 1,5-Hexadiene | 20.10 | -2.92 | -1.71 | o |
| C6H10 | 1-Methyl cyclopentene | -1.05 | -3.72 | -4.49 | g |
| C6H10 | 3-Methyl cyclopentene | 2.31 | -2.84 | -3.48 | g |
| C6H10 | 4-Methyl cyclopentene | 3.50 | -4.28 | -5.04 | g |
| C6H10 | Bicyclopropyl | 30.90 | -1.42 | -5.93 | o |
| C6H10 | Cyclohexene | -1.08 | -2.27 | -2.93 | o |
| C6H11 | Cyclohexyl, cation | 177.00 | 1.13 | -1.12 | bb |
| C6H12 | 1-Hexene | -10.06 | -0.38 | 1.26 | g |
| C6H12 | 2,3-Dimethyl-1-butene | -15.74 | 0.96 | 2.09 | g |
| C6H12 | 2,3-Dimethyl-2-butene | -16.80 | -3.66 | -2.93 | g |
| C6H12 | (Z)-3-Methyl-2-pentene | -14.79 | -2.22 | -0.49 | g |
| C6H12 | 4-Methyl-1-pentene | -11.82 | 0.52 | 1.88 | g |
| C6H12 | Cyclohexane | -29.49 | 2.06 | 1.98 | w |
| C6H14 | 2,2-Dimethyl butane | -44.35 | 5.26 | 6.34 | g |
| C6H14 | 2,3-Dimethyl butane | -42.49 | 4.41 | 6.10 | g |
| C6H14 | 2-Methyl pentane | -41.66 | 3.01 | 4.94 | g |
| C6H14 | 3-Methyl pentane | -41.10 | 3.28 | 5.43 | z |
| C6H14 | n-Hexane | -39.92 | 1.57 | 3.89 | o |
| LiC6H5 | Phenyl lithium | 54.70 | -9.71 | -7.05 | u |
| BC6H15 | Triethylborane | -37.70 | -3.95 | -2.88 | h |
| C7H7 | Benzyl, cation | 212.00 | 13.60 | 12.47 | dd |
| C7H7 | Tropylium, cation | 209.00 | 9.41 | 6.52 | ee |
| C7H8 | Cycloheptatriene | 43.20 | -4.65 | -5.82 | w |
| C7H8 | Norbornadiene | 59.70 | -0.56 | -2.67 | y |
| C7H8 | Toluene | 11.99 | 1.21 | 2.21 | o |
| C7H12 | 1,2-Dimethyl cyclopentene | -9.89 | -4.25 | -4.91 | g |
| C7H12 | 1-Ethyl cyclopentene | -5.98 | -2.99 | -3.28 | g |
| C7H12 | 1-Methyl cyclohexene | -19.42 | 6.20 | 5.41 | g |
| C7H12 | Norbornane | -12.40 | 3.12 | 1.82 | ff |
| C7H14 | 1,1-Dimethyl cyclopentane | -33.05 | 0.29 | -0.84 | g |
| C7H14 | 1,2-cis-Dimethyl cyclopentane | -30.96 | 0.13 | -0.40 | g |
| C7H14 | 1,2-trans-Dimethyl cyclopentane | -32.67 | -0.02 | -0.63 | g |
| C7H14 | 1,3-cis-Dimethyl cyclopentane | -31.93 | -0.70 | -1.57 | g |
| C7H14 | 1-Heptene | -14.89 | -0.66 | 1.09 | g |
| C7H14 | Ethyl cyclopentane | -30.37 | -0.84 | -0.94 | g |
| C7H14 | Methyl-cyclohexane | -36.99 | 3.10 | 2.83 | g |
| C7H16 | 2,2,3-Trimethyl butane | -48.69 | 5.59 | 6.77 | g |
| C7H16 | 2,2-Dimethyl pentane | -49.29 | 4.89 | 6.17 | g |
| C7H16 | 2,3-Dimethyl pentane | -47.62 | 5.21 | 7.27 | g |
| C7H16 | 2,4-Dimethyl pentane | -48.30 | 5.36 | 6.30 | g |
| C7H16 | 2-Methyl hexane | -46.60 | 2.85 | 4.88 | g |
| C7H16 | 3,3-Dimethyl pentane | -48.17 | 5.80 | 7.40 | g |
| C7H16 | 3-Ethyl pentane | -45.34 | 3.53 | 5.94 | g |
| C7H16 | 3-Methyl hexane | -45.96 | 2.95 | 5.21 | g |
| C7H16 | n-Heptane | -44.85 | 1.39 | 3.81 | o |
| C8H8 | Cubane | 148.70 | -23.06 | -42.16 | o |
| C8H8 | Cyclooctatetraene | 70.70 | -11.07 | -12.29 | z |
| C8H8 | Styrene | 35.30 | 1.81 | 2.92 | o |
| C8H10 | Ethylbenzene | 7.15 | 1.33 | 3.01 | o |
| C8H10 | m-Xylene | 4.14 | -0.77 | -0.16 | o |
| C8H10 | o-Xylene | 4.56 | -0.23 | 1.16 | o |
| C8H10 | p-Xylene | 4.31 | -0.61 | 0.36 | o |
| C8H12 | 1,5-Cyclooctadiene | 13.70 | 0.00 | -0.89 | g |
| C8H12 | 4-Vinyl cyclohexene | 16.62 | -3.59 | -4.44 | g |
| C8H14 | 1-Octyne | 19.29 | 1.94 | 1.64 | g |
| C8H14 | 2,5-Dimethyl 2,4-hexadiene | -4.59 | -5.01 | -4.57 | g |
| C8H14 | 2-Octyne | 15.24 | 0.37 | 0.29 | g |
| C8H14 | 3,4-Dimethyl-(E,E)-2,4-hexadiene | -0.54 | -5.29 | -3.23 | g |
| C8H14 | 3,4-Dimethyl-(E,Z)-2,4-hexadiene | 0.74 | -9.47 | -7.41 | g |
| C8H14 | 3,4-Dimethyl-(Z,Z)-2,4-hexadiene | -0.92 | -8.59 | -6.05 | g |
| C8H14 | 3-Octyne | 14.94 | 1.24 | 1.26 | g |
| C8H14 | 4-Octyne | 14.36 | 1.66 | 1.45 | g |
| C8H14 | Bicyclo(2.2.2)-octane | -24.10 | 0.85 | -1.38 | ff |
| C8H16 | 1-Octene | -19.82 | -0.83 | 1.02 | g |
| C8H16 | Ethylcyclohexane | -41.05 | 2.58 | 2.76 | g |
| C8H18 | 2,2,3,3-Tetramethyl butane | -53.99 | 6.62 | 7.39 | g |
| C8H18 | 2,2,3,3-Tetramethylbutane | -53.83 | 6.46 | 7.23 | o |
| C8H18 | 2,2,3-Trimethyl pentane | -52.60 | 4.90 | 6.43 | g |
| C8H18 | 2,2,4-Trimethyl pentane | -53.57 | 4.40 | 5.48 | g |
| C8H18 | 2,2-Dimethyl hexane | -53.71 | 4.16 | 5.59 | g |
| C8H18 | 2,3,3-Trimethyl pentane | -51.73 | 5.43 | 7.02 | g |
| C8H18 | 2,3,4-Trimethyl pentane | -51.97 | 6.31 | 7.49 | g |
| C8H18 | 2,3-Dimethyl hexane | -51.13 | 3.50 | 5.70 | g |
| C8H18 | 2,4-Dimethyl hexane | -52.44 | 3.85 | 5.87 | g |
| C8H18 | 2,5-Dimethyl hexane | -53.21 | 4.02 | 5.79 | g |
| C8H18 | 2-Methyl heptane | -51.50 | 2.64 | 4.78 | g |
| C8H18 | 3,3-Dimethyl hexane | -52.61 | 4.96 | 6.70 | g |
| C8H18 | 3,4-Dimethyl hexane | -50.91 | 4.45 | 6.48 | g |
| C8H18 | 3-Ethyl hexane | -50.40 | 3.29 | 6.14 | g |
| C8H18 | 3-Ethyl-2-methyl pentane | -50.48 | 4.13 | 6.57 | g |
| C8H18 | 3-Ethyl-3-methyl pentane | -51.38 | 6.94 | 8.61 | g |
| C8H18 | 3-Methyl heptane | -50.82 | 2.67 | 5.07 | g |
| C8H18 | 4-Methyl heptane | -50.69 | 2.47 | 4.87 | g |
| C8H18 | n-Octane | -49.86 | 1.30 | 3.82 | o |
| Li4C8H20 | Li(I)4(Et)4 (ETHYLI) | -32.20 | 22.73 | 6.38 | i |
| C9H10 | alpha-Methyl styrene | 28.27 | -1.31 | -0.05 | g |
| C9H10 | Cyclopropyl benzene | 36.02 | 1.49 | -0.12 | g |
| C9H18 | 1,3,5-Trimethyl cyclohexane | -51.48 | 4.77 | 4.27 | g |
| C9H18 | cis-cis-trans-1,3,5-Trimethyl cyclohexane | -49.37 | 3.95 | 3.37 | g |
| C9H20 | 3,3-Diethylpentane | -55.41 | 5.17 | 8.17 | o |
| C9H20 | n-Nonane | -54.66 | 1.00 | 3.62 | o |
| BC9H21 | Tri-isopropylborane | -60.10 | -1.33 | -0.07 | o |
| BC9H21 | Tripropylborane | -56.60 | -0.03 | 1.75 | gg |
| C10H8 | Azulene | 73.50 | 5.63 | 2.70 | o |
| C10H8 | Naphthalene | 36.05 | 3.67 | 4.03 | o |
| C10H10 | 1,4-Dicyclopropylbuta-1,3-diyne | 134.30 | 5.21 | -2.78 | g |
| C10H10 | 1-Butynl benzene | 59.42 | 3.97 | 3.32 | g |
| C10H10 | 2a,4a,6a,6b-Tetrahydrocyclopentapentalene | 53.10 | -0.87 | -5.89 | g |
| C10H10 | Bulvalene | 79.85 | -9.71 | -17.78 | g |
| C10H10 | Diisopropenyldiacetylene | 118.10 | -0.41 | -3.00 | g |
| C10H10 | Tricyclo[6.2.0.0]deca-1(8),2,6-triene | 74.00 | -2.52 | -11.83 | g |
| C10H12 | 1,2,6,7-Cyclodecatetraene | 85.11 | -23.31 | -23.82 | g |
| C10H12 | Dispiro[2.2.2.2]deca-4,9-diene | 72.30 | -8.22 | -16.09 | g |
| C10H12 | Tetralin | 6.22 | -1.49 | -1.98 | g |
| C10H14 | (1-Methylpropyl) benzene | -4.17 | 2.69 | 4.76 | g |
| C10H14 | (2-Methylpropyl) benzene | -5.15 | 2.42 | 4.01 | g |
| C10H14 | 1,2,3,4-Tetramethyl benzene | -8.61 | -1.94 | -1.26 | g |
| C10H14 | 1,2,3,4-Tetramethylfulvene | 19.90 | -3.76 | -5.11 | g |
| C10H14 | 1,2,3,5-Tetramethyl benzene | -10.33 | -3.22 | -1.87 | g |
| C10H14 | 1,2,4,5-Tetramethyl benzene | -11.30 | -1.62 | -0.59 | g |
| C10H14 | tert-Butyl benzene | -5.42 | 4.19 | 5.51 | g |
| C10H14 | Tetrahydrotriquinacene | 3.00 | -3.58 | -8.52 | g |
| C10H16 | 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene | -5.90 | -5.62 | -6.00 | g |
| C10H16 | Adamantane | -31.90 | 3.26 | -1.27 | hh |
| C10H16 | Camphene | -6.80 | 5.10 | 3.11 | g |
| C10H16 | Perhydrotriquinacene | -24.46 | -2.00 | -6.80 | g |
| C10H18 | 1-Methyl-4-(1-methylethyl)-cyclohexene | -26.48 | 0.55 | -0.54 | g |
| C10H18 | 4-Methyl-1-(1-methylethyl)-cyclohexene | -26.58 | -2.62 | -2.96 | g |
| C10H18 | cis-Decalin | -40.45 | 6.55 | 4.30 | g |
| C10H18 | Spiro(4-5)decane | -34.68 | -2.44 | -4.64 | g |
| C10H18 | trans-Decalin | -43.54 | 3.12 | 1.27 | g |
| C10H20 | (E)-2,2,5,5-Tetramethyl-3-hexene | -39.90 | 3.21 | 4.10 | g |
| C10H20 | (Z)-2,2,5,5-Tetramethyl-3-hexene | -30.30 | 0.85 | 0.39 | g |
| C10H20 | 1-Decene | -29.78 | -1.08 | 0.98 | g |
| C10H20 | Butyl cyclohexane | -50.95 | 2.25 | 2.64 | g |
| C10H20 | Pentyl cyclopentane | -45.15 | -1.48 | -1.24 | g |
| C10H22 | 2,2,5,5-Tetramethylhexane | -68.00 | 7.04 | 7.89 | g |
| C10H22 | 3,3,4,4-Tetramethylhexane | -63.46 | 9.92 | 11.36 | g |
| C10H22 | n-Decane | -59.67 | 0.91 | 3.62 | g |
| C11H16 | Pentamethylbenzene | -16.10 | -2.90 | -2.06 | g |
| C11H22 | 1,1,4-Trimethylcycloheptane | -50.26 | 2.49 | 1.53 | g |
| C11H22 | Hexyl cyclopentane | -50.07 | -1.66 | -1.32 | g |
| C11H22 | Pentyl cyclohexane | -55.88 | 2.01 | 2.55 | g |
| C11H24 | Undecane | -64.60 | 0.74 | 3.55 | g |
| C12H8 | Acenaphthylene | 61.60 | 10.55 | 8.78 | g |
| C12H8 | Biphenylene | 100.48 | 5.79 | -2.14 | g |
| C12H10 | Acenaphthene | 37.40 | 1.11 | -0.45 | g |
| C12H10 | Biphenyl | 43.53 | 2.07 | 3.49 | o |
| C12H18 | Hexamethylbenzene | -18.50 | -6.12 | -5.37 | g |
| C12H24 | Hexylcyclohexane | -60.80 | 1.79 | 2.43 | g |
| C12H26 | n-Duodecane | -69.24 | 0.28 | 3.19 | o |
| BC12H27 | Tri-isobutylborane | -67.00 | -1.86 | -5.64 | o |
| BC12H27 | Tri-s-butylborane | -58.00 | -17.86 | -15.40 | o |
| BC12H27 | Tributylborane | -68.60 | -4.59 | -2.58 | o |
| C13H10 | Fluorene | 41.83 | 7.19 | 5.93 | g |
| C13H28 | Tri-t-butylmethane | -56.20 | 6.74 | 4.02 | g |
| C13H28 | Tridecane | -74.45 | 0.38 | 3.39 | g |
| C14H10 | Anthracene | 55.20 | 5.18 | 4.29 | o |
| C14H10 | Diphenylethyne | 92.00 | 8.61 | 7.66 | g |
| C14H10 | Phenanthrene | 49.50 | 5.08 | 4.78 | o |
| C14H12 | 9,10-Dihydro-phenanthrene | 37.07 | 0.04 | -0.34 | g |
| C14H12 | 9-Methyl-9H-fluorene | 35.38 | 7.95 | 7.29 | g |
| C14H12 | Octalene | 131.80 | -26.44 | -28.46 | g |
| C14H12 | Stilbene | 53.36 | 6.35 | 7.33 | g |
| C14H14 | 1,2,3,4-Tetrahydrophenanthrene | 22.07 | 0.68 | -0.51 | g |
| C14H14 | 4,4'-Dimethylbiphenyl | 26.60 | -0.51 | 0.64 | g |
| C14H14 | Bibenzyl | 32.41 | 2.01 | 3.65 | g |
| C14H16 | 1,4,5,8-Tetramethynaphthalene | 19.50 | -3.95 | -4.22 | g |
| C14H18 | 1,2,3,4,5,6,7,8-Octahydro-anthracene | -8.90 | -4.05 | -6.45 | g |
| C14H20 | Diadamantane | -34.87 | 2.80 | -5.08 | g |
| C14H24 | 1,3,5,7-Tetramethyladamantane | -68.00 | 8.83 | 2.79 | g |
| C14H28 | (E)-3,4-Di-tert-butyl-3-hexene | -40.22 | -7.03 | -5.88 | g |
| C14H28 | Cyclotetradecane | -57.18 | -7.88 | -7.34 | g |
| C14H28 | n-Nonylcyclopentane | -64.85 | -2.19 | -1.54 | g |
| C14H28 | Octylcyclohexane | -70.65 | 1.43 | 2.28 | g |
| C14H30 | 3,3,4,4-Tetraethylhexane | -63.46 | 5.98 | 7.10 | g |
| C14H30 | Octamethylhexane | -59.35 | 5.08 | 4.57 | g |
| C14H30 | Tetradecane | -79.38 | 0.21 | 3.32 | g |
| C15H12 | 4-Methylphenanthrene | 46.80 | 3.37 | 3.11 | g |
| C15H22 | 1-Methyldiadamantane | -39.85 | 1.85 | -6.00 | g |
| C15H22 | 3-Methyladamantane | -37.60 | 0.26 | -7.25 | g |
| C15H22 | 4-Methyldiadamantane | -43.53 | 3.94 | -4.53 | g |
| C15H22 | 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl- | -24.90 | 0.79 | 0.64 | g |
| C15H30 | n-Nonylcyclohexane | -75.58 | 1.26 | 2.21 | g |
| C15H32 | Pentadecane | -84.81 | 0.54 | 3.75 | g |
| C16H10 | Fluoranthene | 69.78 | 9.20 | 6.94 | g |
| C16H10 | Pyrene | 53.94 | 8.65 | 7.54 | g |
| C16H14 | 2,7-Dimethylphenanthrene | 34.20 | 0.79 | 0.03 | g |
| C16H14 | 4,5,9,10-Tetrahydropyrene | 21.60 | 5.69 | 3.53 | g |
| C16H14 | 9,10-Dimethylphenanthrene | 40.00 | -0.06 | -0.15 | g |
| C16H16 | (2.2)Metaparacyclophane | 52.18 | -8.87 | -5.69 | g |
| C16H16 | [2.2]Metacyclophane | 40.70 | 0.91 | 4.32 | g |
| C16H16 | [2.2]Paracyclophane | 58.48 | -10.85 | -7.52 | g |
| C16H18 | 1,2,3,6,7,8-Hexahydropyrene | 9.73 | -0.10 | -4.00 | g |
| C16H28 | Tricyclo[8.2.2.2]-hexadecane | -36.40 | 3.60 | -2.41 | g |
| C16H32 | 1-Hexadecene | -59.37 | -2.10 | 0.55 | g |
| C16H32 | Decylcyclohexane | -80.51 | 1.08 | 2.13 | g |
| C16H32 | n-Undecylcyclopentane | -74.70 | -2.54 | -1.71 | g |
| C17H34 | n-Dodecylcyclopentane | -79.63 | -2.72 | -1.78 | g |
| C17H34 | Undecylcyclohexane | -85.43 | 0.90 | 2.04 | g |
| C17H36 | Heptadecane | -94.15 | -0.33 | 3.08 | g |
| C18H14 | p-Terphenyl | 66.60 | 1.40 | 3.29 | g |
| C18H18 | 2,5-Diphenyl-1,5-hexadiene | 68.00 | -9.31 | -2.99 | g |
| C18H18 | 3,4,5,6-Tetramethylphenanthrene | 38.30 | -9.96 | -7.71 | g |
| C18H20 | [3.3]Paracyclophane | 30.92 | -12.16 | -7.34 | g |
| C18H22 | 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be | 13.70 | 4.62 | 9.08 | g |
| C18H36 | Dodecylcyclohexane | -90.36 | 0.73 | 1.98 | g |
| C18H36 | n-Tridecylcyclopentane | -84.55 | -2.91 | -1.86 | g |
| C18H38 | 1,1,2,2-Tetra-t-butylethane | -59.90 | 4.40 | 0.28 | g |
| C18H38 | Octadecane | -99.08 | -0.50 | 3.01 | g |
| BC18H15 | Triphenylborane | 63.90 | -6.66 | 0.48 | i |
| BC18H33 | Tricyclohexylborane | -60.30 | -15.59 | -18.44 | i |
| BC18H39 | Tri-n-hexylborane | -94.40 | -9.71 | -6.81 | o |
| C19H20 | 2,6-Diphenyl-1,6-heptadiene | 61.90 | -3.61 | -1.56 | g |
| C19H38 | n-Tetradecylcyclopentane | -89.48 | -3.07 | -1.94 | g |
| C19H38 | n-Tridecylcyclohexane | -95.28 | 0.55 | 1.90 | g |
| C19H40 | Nonadecane | -104.00 | -0.68 | 2.92 | g |
| C20H14 | 9,10-Dihydro-9,10[1',2']benzanthracene | 76.90 | 2.72 | 3.16 | g |
| C20H16 | 3,9-Dimethylbenz[a]anthracene | 45.10 | 8.60 | 7.00 | g |
| C20H16 | 5,6-Dimethyl chrysene | 62.70 | -2.36 | -2.38 | g |
| C20H16 | 9,10-Dimethyl-1,2-benzanthracene | 66.30 | -2.62 | -2.61 | g |
| C20H30 | 1,3,5-Tri-tert-butyl pentalene | 3.40 | 8.66 | 6.63 | g |
| C20H30 | Hexacyclopropylethane | 111.50 | 3.38 | -10.88 | g |
| C20H36 | Tetra-tert-butyltetrahedrane | 6.20 | 19.05 | 9.98 | g |
| C20H38 | Meso-3,4-dicyclohexyl-2,5-dimethylhexane | -71.60 | -9.91 | -8.89 | g |
| C20H40 | Tetradecylcyclohexane | -100.21 | 0.37 | 1.82 | g |
| C20H42 | Eicosane | -108.93 | -0.85 | 2.86 | g |
| C21H26 | 1,8-Paracyclophane | 6.90 | -3.04 | 2.30 | g |
| C21H42 | Hexadecylcyclopentane | -99.33 | -2.23 | -1.18 | g |
| C21H42 | Pentadecylcyclohexane | -105.14 | 0.90 | 2.44 | g |
| BC21H45 | Tri-n-heptylborane | -108.70 | -10.74 | -7.52 | o |
| C22H26 | 1,1'-Diphenyl-1,1'-bicyclopentyl | 26.60 | -3.63 | 0.05 | g |
| C22H38 | DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl | -50.40 | -3.97 | -2.42 | g |
| C22H38 | Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth | -58.40 | 4.46 | 6.52 | g |
| C22H44 | n-Hexadecylcyclohexane | -110.06 | 0.01 | 1.66 | g |
| C24H18 | p-Quaterphenyl | 91.40 | -1.05 | 1.35 | g |
| C24H30 | 1,1'-Diphenyl-1,1'-bicyclohexyl | 10.40 | -2.30 | 2.88 | g |
| C24H32 | 6,6'-Paracyclophane | -18.50 | 2.89 | 8.06 | g |
| BC24H51 | Tri-n-octylborane | -123.00 | -11.76 | -8.23 | o |
| C25H20 | Tetraphenylmethane | 93.90 | 2.91 | 11.10 | g |
| C26H18 | 9,9'-Bi-9H-fluorene | 95.40 | 5.98 | 7.79 | ii |
| C26H22 | 1,1,1,2-Tetraphenylethane | 87.30 | 2.47 | 11.53 | g |
| C26H22 | 1,1,2,2-Tetraphenylethane | 85.40 | 0.52 | 9.00 | g |
| C26H26 | Pentacyclo hexacosa nonane | 78.00 | -14.09 | -5.81 | g |
| C26H38 | 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane | -33.30 | 2.91 | 8.10 | g |
| C26H54 | 11-n-butyl docosane | -141.80 | 2.58 | 6.91 | g |
| C26H54 | 5-n-butyl docosane | -140.40 | 1.27 | 5.52 | g |
| C28H22 | 9,9'-Dimethyl-9,9'-bifluorene | 94.30 | -0.44 | 2.87 | ii |
| C28H38 | 1,1-Diphenyl-1,1-bicyclooctyl | 16.60 | -6.01 | -1.36 | g |
| C31H64 | 11-Decyl heneicosane | -167.30 | 1.24 | 6.83 | g |
| C32H50 | 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc | -60.60 | 1.35 | 11.91 | g |
| C32H66 | Dotriacontane | -166.50 | -4.51 | 0.38 | g |
| C34H54 | 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane | -50.80 | -15.22 | -1.88 | g |
| C38H62 | 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane | -58.60 | -21.23 | -5.61 | g |
| N | Nitrogen, cation | 448.30 | -10.30 | -4.76 | g |
| N | Nitrogen, atom | 113.00 | 0.00 | 0.00 | a |
| NH2 | Amidogen | 45.50 | -3.06 | -1.08 | e |
| NH3 | Ammonia | -11.00 | 6.74 | 7.86 | e |
| NH4 | Ammonium, cation | 155.00 | -0.19 | -3.10 | jj |
| LiNH2 | LiNH2 | 8.40 | 9.62 | 1.89 | f |
| BNH6 | BH3-NH3 | -11.70 | -12.84 | -6.66 | i |
| CN | Cyanide | 104.00 | -0.24 | -1.72 | e |
| CNH | Hydrogen cyanide | 32.30 | -2.45 | 0.94 | e |
| CNH4 | CH2-NH2, cation | 178.00 | 3.13 | 4.95 | t |
| CNH4 | CH3-NH. | 37.00 | -1.83 | 0.50 | t |
| CNH4 | CH3NH, anion | 30.50 | 0.83 | 7.38 | x |
| CNH5 | Methylamine | -5.50 | 2.07 | 3.10 | o |
| LiCN | Lithium isocyanide | 32.60 | -4.53 | -1.55 | u |
| C2NH3 | Acetonitrile | 17.70 | 0.51 | 2.81 | g |
| C2NH3 | Methyl isocyanide | 39.08 | -0.17 | 6.39 | g |
| C2NH5 | Ethyleneimine (Azirane) | 30.20 | 2.09 | -0.64 | o |
| C2NH6 | Dimethyl nitrogen, anion | 24.70 | -0.55 | 6.16 | x |
| C2NH7 | Dimethylamine | -4.43 | 0.19 | 1.35 | o |
| C2NH7 | Ethylamine | -11.40 | 0.06 | 0.23 | o |
| B2C2NH11 | N,N-Dimethylamine diborane | -27.90 | 7.57 | 13.65 | o |
| C3NH3 | Acrylonitrile | 44.10 | -0.35 | 1.89 | o |
| C3NH5 | Ethyl cyanide | 12.10 | 1.52 | 3.92 | v |
| C3NH7 | Cyclopropylamine | 18.42 | -0.34 | -3.99 | g |
| C3NH9 | Isopropylamine | -20.00 | 2.41 | 1.69 | o |
| C3NH9 | n-Propylamine | -16.80 | 0.58 | 1.08 | o |
| C3NH9 | Trimethylamine | -5.67 | -0.52 | 1.23 | o |
| BC3NH12 | Trimethyamine-Borane adduct | -20.30 | -12.34 | -5.94 | h |
| BC3NH12 | Trimethylborane-Ammonia adduct | -54.10 | 0.91 | 3.12 | h |
| C4NH5 | (E)-2-Butenenitrile | 33.63 | -0.54 | 1.52 | g |
| C4NH5 | (Z)-2-Butenenitrile | 32.03 | 1.18 | 3.23 | g |
| C4NH5 | 3-Butenenitrile | 37.70 | -0.03 | 1.66 | g |
| C4NH5 | Pyrrole | 25.90 | 0.56 | -0.15 | o |
| C4NH7 | Butanenitrile | 7.45 | 0.99 | 3.31 | g |
| C4NH7 | Isobutane nitrile | 5.60 | 2.37 | 4.40 | z |
| C4NH9 | Pyrrolidine | -0.80 | -4.76 | -7.13 | o |
| C4NH11 | 2-Butylamine | -25.40 | 3.57 | 3.17 | g |
| C4NH11 | 2-Methyl-1-propylamine | -23.57 | 4.32 | 4.59 | g |
| C4NH11 | N-Butylamine | -22.70 | 3.56 | 4.34 | g |
| C4NH11 | t-Butylamine | -28.90 | 4.70 | 2.80 | o |
| C5NH5 | Pyridine | 34.60 | -2.86 | -0.67 | o |
| C5NH7 | N-Methyl pyrrole | 24.60 | 1.14 | 0.37 | z |
| C5NH9 | 1,2,3,6-Tetrahydropyridine | 7.10 | 3.68 | 0.75 | g |
| C5NH9 | 2-Cyanobutane | 0.58 | 2.80 | 5.09 | g |
| C5NH9 | Butyl cyanide | 2.65 | 0.86 | 3.18 | g |
| C5NH9 | t-Butylnitrile | -0.79 | 2.26 | 3.58 | g |
| C5NH11 | Cyclopentylamine | -13.11 | 0.30 | -1.76 | g |
| C5NH11 | Piperidine | -11.30 | -2.54 | -4.84 | z |
| C5NH13 | N-Methyl-n-butylamine | -25.90 | 5.79 | 6.92 | g |
| C6NH7 | 1-Cyclopentenecarbonitrile | 37.38 | -3.02 | -2.78 | g |
| C6NH7 | 2-Cyclopentenecarbonitrile | 33.90 | 3.44 | 3.28 | g |
| C6NH7 | 2-Methyl pyridine | 23.65 | -1.93 | -0.49 | g |
| C6NH7 | 3-Methyl pyridine | 24.76 | -2.69 | -0.37 | g |
| C6NH7 | 4-Methyl pyridine | 24.80 | -3.51 | -1.78 | g |
| C6NH7 | Aniline | 20.80 | 0.60 | 1.34 | o |
| C6NH9 | 2,5-Dimethyl-1H-pyrrole | 9.50 | -1.96 | -4.02 | g |
| C6NH9 | Cyclopentanecarbonitrile | 11.70 | -1.01 | -1.06 | g |
| C6NH13 | 2-Methylpiperidine | -20.19 | 4.13 | 1.77 | g |
| C6NH13 | Cyclohexamethylenimine | -10.80 | -4.51 | -7.29 | g |
| C6NH13 | Cyclohexanamine | -25.07 | 4.63 | 2.74 | g |
| C6NH15 | Di-n-propylamine | -27.84 | 1.72 | 2.80 | g |
| C6NH15 | Diiospropylamine | -32.58 | 1.97 | 0.21 | g |
| C6NH15 | Triethylamine | -22.06 | 1.00 | -0.95 | o |
| BC6NH18 | Trimethylborane-Trimethylamine | -52.60 | -3.55 | 2.31 | h |
| C7NH5 | Phenyl cyanide | 51.50 | 2.03 | 3.77 | o |
| C7NH9 | 1-Cyclohexenecarbonitrile | 24.27 | 0.84 | 0.85 | g |
| C7NH9 | 2,6-Dimethylpyridine | 13.42 | -1.76 | -1.14 | g |
| C7NH9 | 2-Cyclohexenecarbonitrile | 26.22 | 2.27 | 1.99 | g |
| C7NH9 | Benzylamine | 20.98 | 0.12 | -0.12 | g |
| C7NH9 | m-Toluidine | 14.60 | -3.29 | -3.26 | g |
| C7NH9 | N-Methylaniline | 20.10 | 1.93 | 2.33 | g |
| C7NH9 | o-Toluidine | 12.70 | 0.46 | 0.85 | g |
| C7NH9 | p-Toluidine | 9.99 | 2.33 | 2.48 | g |
| C7NH11 | Cyclohexanecarbonitrile | -0.85 | 3.84 | 3.89 | g |
| C7NH13 | Hexahydro-1H-pyrrolizine | -0.93 | -7.78 | -13.03 | g |
| C7NH13 | n-Heptanenitrile | -7.40 | 0.71 | 3.26 | g |
| C7NH17 | Isopropylbutylamine | -39.44 | 5.67 | 5.60 | g |
| C8NH11 | 1-Norbornylcyanide | 17.98 | 2.58 | 1.12 | g |
| C8NH11 | 1-Norbornylisocyanide | 39.60 | -3.35 | -1.76 | g |
| C8NH11 | 5-Ethyl-2-methyl-pyridine | 8.34 | 0.15 | 2.20 | g |
| C8NH11 | N,N-Dimethyl aniline | 24.02 | -0.81 | 0.03 | g |
| C8NH11 | N-Ethyl aniline | 13.40 | 0.92 | 0.79 | g |
| C8NH15 | 3-Azabicyclo[3.2.2]nonane | -10.44 | -2.09 | -7.39 | g |
| C8NH15 | n-Heptyl cyanide | -12.10 | 0.29 | 2.96 | g |
| C8NH17 | N-(2-Methylpropylidene)-butylamine | -21.80 | 0.73 | 4.72 | g |
| C8NH19 | 2-Methyl-N-(2-methylpropyl)-1-propanamine | -43.21 | 6.11 | 6.67 | g |
| C8NH19 | Di-sec-butylamine | -43.88 | 3.69 | 2.79 | g |
| C8NH19 | Dibutylamine | -40.89 | 4.83 | 6.01 | g |
| C8NH19 | N-(2-Methylpropyl)-1-butanamine | -41.80 | 5.42 | 6.30 | g |
| C8NH19 | n-Octylamine | -41.46 | 1.92 | 3.08 | g |
| C9NH7 | Isoquinoline | 48.90 | -0.31 | 1.16 | g |
| C9NH7 | Quinoline | 47.92 | 1.77 | 2.78 | g |
| C9NH9 | 2,6-Dimethylbenzonitrile | 34.94 | -1.63 | -0.13 | g |
| C9NH11 | (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri | 36.20 | -1.90 | -3.43 | g |
| C9NH11 | (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri | 36.60 | -2.49 | -4.01 | g |
| C9NH11 | 1,2,3,4-Tetrahydroquinoline | 19.60 | -2.80 | -4.87 | g |
| C9NH11 | 5,6,7,8-Tetrahydroquinoline | 16.96 | -4.14 | -3.89 | g |
| C9NH13 | N,N-Dimethyl m-toluidine | 17.40 | -4.10 | -3.85 | g |
| C9NH13 | N,N-Dimethyl p-toluidine | 16.50 | -2.16 | -1.39 | g |
| C9NH13 | N-Ethyl m-toluidine | 7.29 | -2.99 | -3.65 | g |
| C9NH17 | cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine | -15.90 | -5.00 | -10.92 | g |
| C9NH17 | Decahydro trans-quinoline | -26.99 | -0.37 | -4.47 | g |
| C9NH19 | 2,2,6,6-Tetramethyl piperidine | -38.22 | 1.78 | -3.89 | g |
| C10NH9 | 2-Methyl-quinoline | 38.03 | 1.64 | 1.79 | g |
| C10NH9 | 4-Methyl-quinoline | 38.74 | 1.03 | 2.01 | g |
| C10NH9 | 6-Methyl-quinoline | 38.48 | 1.48 | 2.13 | g |
| C10NH9 | 8-Methyl-quinoline | 40.08 | 0.40 | 1.53 | g |
| C10NH11 | 2,4,6-Trimethyl-benzonitrile | 25.43 | -2.47 | -1.70 | g |
| C10NH11 | 2,4,6-Trimethylphenyl isocyanide | 56.60 | -15.26 | -10.44 | g |
| C10NH15 | N,N-Diethyl aniline | 14.80 | -5.47 | -5.43 | g |
| C10NH19 | n-Nonyl cyanide | -21.90 | -0.10 | 2.77 | g |
| C11NH11 | 2,6-Dimethyl quinoline | 28.90 | 1.12 | 1.05 | g |
| C11NH11 | 2,7-Dimethyl quinoline | 29.11 | 0.68 | 0.35 | g |
| C11NH15 | 1-Adamantyl cyanide | -1.80 | 2.60 | -1.96 | g |
| C11NH15 | 1-Adamantyl isocyanide | 17.48 | -0.82 | -2.71 | g |
| C11NH17 | 2-Methyl-6-t-butylaniline | -10.70 | 4.32 | 4.19 | g |
| C11NH21 | n-Undecanenitrile | -27.10 | 0.00 | 2.97 | g |
| C12NH9 | Carbazole | 50.10 | 5.97 | 3.23 | g |
| C12NH11 | 2-Biphenylamine | 44.08 | -0.43 | 0.54 | g |
| C12NH11 | Biphenylamine | 48.20 | 2.12 | 1.44 | g |
| C12NH23 | 2-n-Butyl-2-methylhexanenitrile | -31.84 | 0.34 | 3.63 | g |
| C13NH9 | 6,7-Benzoquinoline | 58.20 | 5.96 | 6.61 | g |
| C13NH9 | a-Benzoquinoline | 59.85 | 4.11 | 4.52 | g |
| C13NH9 | Acridine | 65.46 | 6.24 | 5.45 | g |
| C13NH9 | Benzo[f]quinoline | 55.90 | 8.66 | 8.80 | g |
| C13NH9 | Phenanthridine | 57.48 | 6.68 | 7.33 | g |
| C13NH11 | N-Methylcarbazole | 47.60 | 8.13 | 6.25 | g |
| C13NH15 | 1,2,3,4-Tetrahydro-N-methylcarbazole | 22.30 | 3.47 | 0.20 | g |
| C14NH13 | 9-Ethyl-9H-carbazole | 40.56 | 7.32 | 5.37 | g |
| C14NH27 | Tetradecanenitrile | -41.78 | -0.63 | 2.64 | g |
| C16NH35 | Dioctylamine | -76.53 | -0.35 | 1.61 | g |
| C18NH15 | Triphenylamine | 78.10 | 1.30 | 1.88 | g |
| C24NH51 | Trioctylamine | -114.00 | 0.26 | 4.36 | g |
| N2 | Nitrogen | 0.00 | 32.99 | 40.57 | b |
| N2H2 | Diazene | 36.00 | 7.51 | 12.18 | kk |
| N2H4 | Hydrazine | 22.80 | -7.49 | -7.57 | e |
| CN2H2 | Diazomethane | 71.00 | -15.03 | -12.98 | o |
| CN2H2 | N=N-CH2- | 79.00 | 14.87 | 17.14 | ll |
| CN2H6 | Methylhydrazine | 22.60 | -8.16 | -8.53 | o |
| C2N2 | Cyanogen | 73.80 | -2.31 | 0.36 | o |
| C2N2H8 | 1,1-Dimethylhydrazine | 20.00 | -7.18 | -7.50 | o |
| C2N2H8 | 1,2-Dimethylhydrazine | 22.00 | -8.47 | -8.82 | o |
| C2N2H8 | Ethylenediamine | -4.10 | 1.05 | -0.49 | g |
| C3N2H4 | 1H-Pyrazole | 42.90 | 1.89 | -0.07 | g |
| C3N2H4 | Imidazole | 31.76 | 1.46 | 2.27 | g |
| C3N2H10 | 1,2-Propanediamine | -12.81 | 1.44 | -0.33 | g |
| C4N2 | Dicyanoacetylene | 126.50 | 0.11 | 1.67 | o |
| C4N2H2 | Fumaronitrile | 81.30 | -3.72 | -1.55 | o |
| C4N2H4 | 1,3-Diazine | 47.00 | -6.80 | -1.88 | o |
| C4N2H4 | Pyrazine | 46.90 | -2.55 | 0.65 | o |
| C4N2H4 | Pyridazine | 66.50 | -13.35 | -11.32 | o |
| C4N2H4 | Succinonitrile | 50.11 | -1.37 | 0.77 | g |
| C4N2H6 | 2-Methyl-1H-imidazole | 21.50 | 2.26 | 1.95 | g |
| C4N2H8 | (Dimethylamino) acetonitrile | 27.34 | 0.88 | 2.29 | g |
| C4N2H8 | 1,4,5,6-Tetrahydropyrimidine | 13.20 | -0.82 | 0.11 | g |
| C4N2H10 | Piperazine | 6.00 | -0.79 | -4.63 | g |
| C5N2H6 | 2-Aminopyridine | 28.23 | -0.05 | 2.34 | g |
| C5N2H6 | 3-Aminopyridine | 34.46 | -3.04 | -1.79 | g |
| C5N2H6 | 4-Aminopyridine | 31.05 | -3.20 | -1.61 | g |
| C5N2H6 | Dimethyl propanedinitrile | 47.12 | -1.95 | -0.35 | g |
| C5N2H8 | 2-Ethyl-1H-imidazole | 16.30 | 2.51 | 2.63 | g |
| C5N2H10 | Diethylcyanamide | 15.20 | 3.86 | 5.76 | g |
| C5N2H12 | Butylmethyldiazene | 18.86 | -5.19 | -1.43 | g |
| C5N2H14 | N,N-Dimethyl-1,3-propanediamine | -8.29 | 1.70 | 2.02 | g |
| C6N2H4 | 2-Cyanopyridine | 67.09 | 0.38 | 2.14 | g |
| C6N2H4 | 3-Cyanopyridine | 66.42 | -2.48 | 0.24 | g |
| C6N2H4 | 4-Cyanopyridine | 67.76 | -2.86 | -0.54 | g |
| C6N2H8 | 2,3-Dimethyl pyrazine | 30.11 | -4.24 | -1.63 | g |
| C6N2H8 | Hexanedinitrile | 35.70 | 0.36 | 3.24 | g |
| C6N2H8 | Phenylhydrazine | 48.49 | -4.84 | -6.64 | g |
| C6N2H12 | 3(Dimethylamino) propanenitrile | 21.60 | -5.65 | -3.81 | g |
| C6N2H12 | Tetramethyldiazetine | 35.90 | 9.18 | 3.62 | g |
| C6N2H12 | Triethylenediamine | 11.50 | -0.66 | -6.38 | g |
| C6N2H14 | 1,2-Diisopropyldiazene | 8.60 | -1.87 | -0.55 | g |
| C6N2H14 | Dipropyldiazene | 12.40 | -4.16 | -0.57 | g |
| C7N2H6 | 1H-Benzimidazole | 43.43 | 8.07 | 7.68 | g |
| C7N2H6 | 1H-Indazole | 58.08 | 4.99 | 2.00 | g |
| C7N2H10 | 1-Methyl-1-phenylhydrazine | 50.38 | -4.56 | -6.67 | g |
| C7N2H10 | t-Butylmalononitrile | 30.29 | 3.39 | 4.86 | g |
| C7N2H10 | Trimethyl pyrazine | 17.80 | -3.01 | -0.38 | g |
| C7N2H12 | 1-Piperidineacetonitrile | 19.80 | 3.11 | 1.75 | g |
| C7N2H14 | 3,3,5,5-Tetramethyl-1-pyrazoline | 9.40 | -4.14 | -6.73 | g |
| C8N2H4 | m-Dicyanobenzene | 86.69 | -0.46 | 1.81 | g |
| C8N2H4 | o-Dicyanobenzene | 87.83 | -0.01 | 2.29 | g |
| C8N2H4 | p-Dicyanobenzene | 85.64 | 0.39 | 2.73 | g |
| C8N2H6 | Phthalazine | 78.85 | -9.44 | -7.71 | g |
| C8N2H6 | Quinazoline | 58.10 | -0.09 | 3.74 | g |
| C8N2H6 | Quinoxaline | 57.43 | 5.65 | 7.36 | g |
| C8N2H12 | n-Pentylmalonodinitrile | 32.45 | -1.09 | 1.52 | g |
| C8N2H12 | Tetramethylbutanedinitrile | 24.05 | 1.35 | 3.52 | g |
| C8N2H12 | Tetramethylpyrazine | 13.10 | -6.39 | -3.90 | g |
| C8N2H14 | 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene | 22.08 | -7.34 | -11.05 | g |
| C8N2H16 | 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin | 10.00 | -12.08 | -13.82 | g |
| C8N2H18 | Di-n-butyldiazene | 2.19 | -3.78 | -0.15 | g |
| C8N2H18 | Di-tert-butyldiazene | -8.70 | 2.64 | 2.35 | g |
| C8N2H20 | 1,2-Dibutylhydrazine | -14.20 | -4.62 | -5.97 | g |
| C9N2H8 | 3-Quinolinamine | 49.81 | -0.44 | -0.50 | g |
| C9N2H8 | 5-Quinolinamine | 50.33 | -1.52 | -1.01 | g |
| C9N2H8 | 6-Quinolinamine | 49.26 | -1.13 | -1.31 | g |
| C9N2H8 | 8-Quinolinamine | 44.84 | -1.75 | 3.18 | g |
| C9N2H18 | 2-(Diethylamino)-pentanenitrile | -1.10 | 1.65 | 3.37 | g |
| C10N2H8 | 2,2-Bipyridyl | 69.10 | -2.65 | -0.93 | g |
| C10N2H8 | 2,4-Bipyridyl | 67.93 | -1.33 | 0.82 | g |
| C10N2H8 | 4,4'-Bipyridine | 70.05 | -6.05 | -2.95 | g |
| C10N2H10 | 2,3-Dimethyl quinoxaline | 41.32 | 2.62 | 3.87 | g |
| C10N2H12 | alpha N,N-dimethylamino phenylacetonitrile | 52.66 | -5.76 | -4.29 | g |
| C10N2H16 | Ethyl(1,1-dimethylpropyl)malonodinitrile | 14.64 | 5.79 | 8.95 | g |
| C10N2H16 | Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile | 15.31 | 2.90 | 6.45 | g |
| C10N2H16 | Methyl(1,1,2-trimethylpropyl)malonodinitrile | 18.96 | 3.52 | 6.12 | g |
| C12N2H8 | Phenazine | 80.90 | 5.32 | 4.74 | g |
| C12N2H8 | Phenazone | 89.90 | -3.66 | -3.85 | g |
| C12N2H10 | cis-Azobenzene | 107.70 | -17.67 | -15.75 | g |
| C12N2H10 | Diphenyl diazene | 96.90 | -1.56 | -0.99 | g |
| C12N2H12 | 4,4'-Dimethyl-2,2'-bipyridine | 50.02 | -4.19 | -3.35 | g |
| C12N2H20 | 1,(1-Piperidinyl) cyclohexanecarbonitrile | 0.84 | 4.06 | 0.10 | g |
| LiC12N2H23 | Li(I)(Cp)N2 (SIJNII) | -18.00 | -5.81 | 1.70 | i |
| C13N2H16 | a-Phenyl-1-piperidineacetonitrile | 45.43 | 3.13 | 1.73 | g |
| LiC14N2H25 | Li(I)N2C5 (FAGCAR) | 26.60 | -18.03 | -14.15 | i |
| C18N2H12 | 2,2'-Biquinoline | 101.80 | 0.78 | 0.38 | g |
| C20N2H36 | Tetraisobutylsuccinonitrile | -26.70 | -6.48 | -0.38 | g |
| N3 | Azide | 99.00 | 7.94 | 10.63 | mm |
| N3H | Hydrazoic acid | 70.30 | 2.96 | 3.81 | nn |
| B3N3H6 | Borazole | -122.20 | 0.57 | 0.31 | h |
| C3N3H3 | 1,3,5-Triazine | 53.98 | -4.53 | 5.10 | g |
| C5N3H | Ethylenetricarbonitrile | 124.40 | -7.62 | -5.06 | g |
| C5N3H3 | 1,1,1-Ethanetricarbonitrile | 100.97 | -6.19 | -4.71 | g |
| BC6N3H18 | Trisdimethylaminoborane | -65.90 | 7.64 | 13.88 | o |
| C9N3H3 | 1,3,5-Tricyanobenzene | 121.80 | -0.99 | 1.79 | g |
| C11N3H7 | 1,1,1-Tricyano-2-phenyl ethane | 129.24 | -4.59 | -2.94 | g |
| C15N3H11 | 2,2',6',2'-Terpyridine | 94.30 | 6.50 | 8.34 | g |
| LiC15N3H28 | Li(I)N3C (DANKUY) | 18.90 | -2.72 | -2.10 | i |
| CN4H2 | 1-H Tetrazole | 76.60 | -1.55 | 3.78 | g |
| CN4H2 | 2-H-Tetrazole | 79.95 | -3.60 | -0.04 | o |
| C6N4 | Tetracyanoethylene | 168.50 | -10.47 | -7.76 | g |
| C6N4H12 | 1,3,5,7-Tetraazaadamantane | 47.60 | -16.19 | -19.63 | g |
| LiC12N4H32 | Li(I)N4(+) (PIKWAH) | 50.10 | -7.07 | -11.37 | i |
| C3N6H6 | Melamine | 12.40 | 20.07 | 30.09 | o |
| O | Oxygen, atom | 59.56 | 0.00 | 0.00 | a |
| HO | Hydroxyl radical | 9.50 | -2.24 | 3.82 | mm |
| HO | Hydroxide, anion | -33.20 | -0.65 | 0.17 | x |
| H2O | Water | -57.80 | 0.00 | 3.49 | e |
| H3O | Hydronium, cation | 138.90 | 12.41 | 8.25 | e |
| LiO | Lithium oxide (LiO) | 18.10 | 0.18 | -3.95 | c |
| LiHO | Lithium hydroxide | -56.90 | -2.31 | -1.19 | c |
| Li2O | Lithium oxide (Li2O) | -38.40 | -7.78 | -16.43 | c |
| BeHO | Beryllium hydroxide | -27.40 | 7.10 | -1.23 | e |
| Be2O | Beryllium oxide | -15.00 | 26.09 | 2.22 | e |
| BO | Boron oxide | 6.00 | -10.77 | -17.51 | h |
| BH3O | Hydroxyborane | -69.40 | 6.23 | 6.81 | k |
| CO | Carbon monoxide | -26.42 | 8.11 | 12.70 | e |
| CHO | HCO, cation | 199.00 | -16.64 | -16.52 | mm |
| CHO | HCO | 10.40 | -12.94 | -13.98 | e |
| CH2O | Formaldehyde | -25.95 | 0.41 | 5.25 | o |
| CH3O | CH2OH, cation | 168.00 | -0.28 | -0.40 | q |
| CH3O | Methoxy, radical | -0.50 | -2.10 | 1.40 | t |
| CH3O | Methoxy, anion | -36.00 | 4.03 | 2.01 | x |
| CH4O | Methanol | -48.10 | -0.84 | -0.25 | o |
| LiCH3O | Lithium methoxide | -53.90 | 1.90 | 3.28 | u |
| BCH3O | BH3CO | -26.60 | -15.77 | -2.96 | h |
| C2H2O | Ketene | -11.40 | -7.37 | -7.09 | o |
| C2H4O | Acetaldehyde | -39.73 | -1.40 | 1.54 | o |
| C2H4O | Ethylene oxide | -12.58 | 1.32 | 2.52 | o |
| C2H5O | Ethoxy, anion | -47.50 | 3.33 | 1.22 | x |
| C2H6O | Dimethyl ether | -43.99 | -1.01 | -1.79 | o |
| C2H6O | Ethanol | -56.20 | 0.33 | 1.31 | o |
| C3H6O | Acetone | -51.99 | -3.48 | -2.45 | o |
| C3H6O | Propanal | -45.50 | -0.45 | 3.02 | o |
| C3H6O | Trimethylene oxide | -19.25 | -6.12 | -9.83 | o |
| C3H8O | Isopropanol | -65.10 | -2.07 | -2.06 | o |
| C3H8O | Methyl ethyl ether | -51.70 | -0.24 | -0.50 | z |
| C3H8O | Propanol | -61.20 | -0.99 | -0.22 | o |
| C4H4O | Acetyl acetylene | 15.60 | 0.86 | 0.39 | z |
| C4H4O | Furan | -8.30 | 2.64 | 0.00 | o |
| C4H6O | 2,3-Dihydrofuran | -17.27 | -7.82 | -10.01 | g |
| C4H6O | Crotonaldehyde | -24.00 | -1.40 | 1.16 | z |
| C4H6O | Divinyl ether | -3.27 | -3.80 | -4.01 | o |
| C4H8O | Butanal | -48.90 | -1.91 | 1.46 | o |
| C4H8O | Isobutanal | -51.60 | 0.47 | 4.01 | z |
| C4H8O | Methyl ethyl ketone | -57.10 | -2.31 | -0.37 | z |
| C4H8O | Tetrahydrofuran | -44.02 | -4.95 | -7.35 | o |
| C4H10O | Diethyl ether | -60.30 | 1.44 | 1.78 | o |
| C4H10O | t-Butanol | -74.70 | -0.04 | -0.41 | o |
| C5H8O | 2,3-Dihydro-5-methyl-furan | -31.10 | -4.84 | -6.77 | g |
| C5H8O | 2-Ethylacrolein | -31.40 | 3.26 | 6.99 | g |
| C5H8O | 3,4-Dihydro-2H-pyran | -27.00 | -7.54 | -9.81 | g |
| C5H8O | 3-Penten-2-one | -32.60 | -7.81 | -6.67 | g |
| C5H8O | Cyclopentanone | -46.03 | -7.60 | -7.89 | o |
| C5H10O | Diethyl ketone | -61.60 | -1.70 | 1.26 | z |
| C5H10O | Tetrahydropyran | -53.40 | -2.60 | -4.97 | o |
| C5H12O | t-Butyl methyl ether | -67.80 | -0.39 | -1.96 | z |
| C6H5O | Phenoxy, anion | -40.50 | -10.36 | -10.62 | x |
| C6H6O | Phenol | -23.04 | 0.88 | 1.87 | o |
| C6H10O | 4-Methyl-3-penten-2-one | -42.60 | -7.75 | -8.66 | g |
| C6H10O | Cyclohexanone | -54.04 | -5.50 | -5.79 | o |
| C6H12O | Methyl neopentyl ketone | -76.60 | 6.46 | 8.75 | g |
| C6H14O | Di-isopropyl ether | -76.30 | 0.17 | -0.78 | z |
| C7H6O | Benzaldehyde | -8.80 | 2.68 | 5.84 | o |
| C7H8O | Anisole | -17.30 | 0.23 | 0.37 | o |
| C7H8O | m-Cresol | -31.94 | -0.34 | -0.10 | g |
| C7H8O | o-Cresol | -30.67 | -0.11 | 1.52 | g |
| C7H8O | p-Cresol | -29.94 | -1.32 | -0.23 | g |
| C7H10O | 2-Methyl-5-hexen-3-yn-2-ol | 11.00 | -4.01 | -5.65 | g |
| C7H10O | 2-Norbornanone | -40.80 | 0.52 | -0.91 | g |
| C7H10O | cis-2,3-Epoxybicyclo[2.2.1]heptane | -12.90 | 10.78 | 9.14 | g |
| C7H10O | Norbornan-7-one | -32.00 | -5.40 | -6.86 | g |
| C7H12O | 1-Methoxy cyclohexene | -38.47 | -6.82 | -8.68 | g |
| C7H12O | Bicyclo[2.2.1]heptan-7-ol | -52.00 | -0.53 | -2.53 | g |
| C7H12O | cis-1,2-Epoxycycloheptane | -36.40 | 4.48 | 2.75 | g |
| C7H12O | Cycloheptanone | -59.30 | -1.32 | -1.78 | g |
| C7H14O | 2,4-Dimethyl 3-pentanone | -74.40 | 0.69 | 4.55 | g |
| C7H14O | 2-Methyl cis-cyclohexanol | -71.87 | -4.46 | -5.78 | g |
| C7H14O | 3,3-Dimethyl-2-pentanone | -72.60 | -1.42 | 1.24 | g |
| C7H14O | 4-Heptanone | -71.30 | -2.85 | -0.09 | g |
| C7H14O | Heptanal | -63.10 | -3.02 | 0.67 | g |
| C7H14O | t-Butyl ethyl ketone | -75.00 | 0.78 | 4.15 | g |
| C7H16O | n-Heptanol | -81.20 | -0.10 | 1.22 | g |
| C7H16O | t-Butyl isopropyl ether | -85.50 | 1.81 | 0.81 | g |
| C8H6O | Benzofuran | 3.30 | 6.53 | 4.79 | g |
| C8H8O | 1,3-Dihydro isobenzofuran | -7.20 | -5.00 | -7.58 | g |
| C8H8O | 1-Phenylethenol | -11.00 | 1.84 | 2.87 | g |
| C8H8O | 2,3-Dihydro-benzofuran | -11.10 | -3.76 | -5.20 | g |
| C8H8O | Acetophenone | -20.70 | 1.01 | 2.90 | g |
| C8H10O | 2,3-Dimethyl phenol | -37.59 | -2.11 | -1.26 | g |
| C8H10O | 2,4-Dimethyl phenol | -38.95 | -0.74 | 0.29 | g |
| C8H10O | 2,5-Dimethyl phenol | -38.70 | -1.68 | -1.14 | g |
| C8H10O | 2,6-Dimethyl phenol | -38.68 | -0.50 | 1.10 | g |
| C8H10O | 2-Ethyl phenol | -34.71 | -0.23 | 1.54 | g |
| C8H10O | 3,4-Dimethyl phenol | -37.44 | -1.99 | -1.62 | g |
| C8H10O | 3,5-Dimethyl phenol | -38.63 | -3.80 | -4.37 | g |
| C8H10O | 3-Ethyl phenol | -34.94 | -1.95 | -0.91 | g |
| C8H10O | 4-Ethyl phenol | -34.48 | -1.58 | 0.02 | g |
| C8H10O | Benzyl alcohol | -22.60 | -8.31 | -8.22 | g |
| C8H10O | Ethoxybenzene | -24.30 | -0.12 | 0.50 | g |
| C8H10O | Phenetole | -26.30 | 1.00 | 1.41 | o |
| C8H12O | 1-Methylnorcamphor | -48.90 | 1.08 | -0.76 | g |
| C8H12O | Bicyclo[2.2.2]octanone | -52.20 | -4.21 | -6.16 | g |
| C8H12O | Bicyclo[3.2.1]octan-2-one | -52.00 | -2.47 | -4.16 | g |
| C8H12O | Bicyclo[3.2.1]octan-3-one | -52.90 | -3.45 | -6.01 | g |
| C8H12O | Bicyclo[3.2.1]octan-8-one | -46.20 | -6.16 | -7.84 | g |
| C8H12O | cis-Bicyclo[3.3.0]-octan-2-one | -55.00 | -2.96 | -5.20 | g |
| C8H12O | trans-Bicyclo[3.3.0]-octan-2-one | -49.40 | 4.23 | 2.06 | g |
| C8H14O | 3-Oxabicyclo[3,2,2]nonane | -53.20 | -1.75 | -6.58 | g |
| C8H14O | 6-Methyl-5-hepten-2-one | -60.10 | -0.22 | 1.12 | g |
| C8H14O | Bicyclo(2.2.2)octan-2-ol | -68.00 | -0.06 | -3.45 | g |
| C8H14O | cis-1,2-Epoxycyclooctane | -39.50 | 6.86 | 5.01 | g |
| C8H14O | Cyclooctanone | -65.05 | -0.56 | -0.63 | g |
| C8H16O | 2,2,4-Trimethyl-3-pentanone | -80.86 | 0.98 | 4.97 | g |
| C8H16O | 2-Octanone | -82.47 | 2.41 | 4.60 | g |
| C8H16O | 3,3,4-Trimethyl pentan-2-one | -78.50 | -0.21 | 2.60 | g |
| C8H16O | 3-Octanone | -80.93 | 2.04 | 5.11 | g |
| C8H16O | 4-Octanone | -83.49 | 4.30 | 7.22 | g |
| C8H16O | Octanal | -69.77 | -1.45 | 2.34 | g |
| C8H18O | 1-Octanol | -85.30 | -1.09 | 0.32 | g |
| C8H18O | 1-Tert-butoxybutane | -86.28 | 0.69 | 0.03 | g |
| C8H18O | 2-(1,1-Dimethylethoxy)-butane | -90.82 | 2.43 | 1.96 | g |
| C8H18O | Di-n-butyl ether | -79.80 | 0.71 | 1.25 | g |
| C8H18O | Di-sec-butyl ether | -86.30 | 0.32 | 0.52 | g |
| C8H18O | sec-Butyl-tert-butyl ether | -88.00 | 1.62 | 1.03 | g |
| C8H18O | tert-Butyl ether | -86.30 | -2.21 | -4.55 | g |
| C8H18O | tert-Butyl isobutyl ether | -88.00 | 1.57 | 0.93 | g |
| C9H10O | 3,4-Dihydro-1H-2-benzopyran | -15.10 | -7.88 | -9.96 | g |
| C9H10O | 3,4-Dihydro-2H-1-benzopyran | -19.70 | -5.33 | -6.24 | g |
| C9H10O | Benzyl methyl ketone | -22.62 | -5.54 | -4.25 | g |
| C9H12O | 2(-1-Methylethyl)-phenol | -41.90 | 1.10 | 2.82 | g |
| C9H12O | 2,4,6-Trimethyl phenol | -42.29 | -6.15 | -4.78 | g |
| C9H12O | 3(-1-Methylethyl)-phenol | -41.90 | -0.18 | 1.01 | g |
| C9H12O | 4-(-1-Methylethyl)-phenol | -41.90 | 0.56 | 2.07 | g |
| C9H14O | 2,6,6-Trimethyl-2-cyclohexen-1-one | -55.60 | 1.81 | 2.90 | g |
| C9H14O | Bicycle[3.3.1]nonan-9-one -check -3-one | -57.30 | -3.29 | -4.89 | g |
| C9H14O | cis Octahydro-2H-inden-2-one | -59.66 | -3.20 | -6.52 | g |
| C9H14O | trans Octahydro-2H-inden-2-one | -59.56 | -3.57 | -6.32 | g |
| C9H16O | Cyclononanone | -66.90 | -3.28 | -3.21 | g |
| C9H18O | 2,6-Dimethyl-4-heptanone | -85.49 | 0.06 | 1.84 | g |
| C9H18O | 2-Nonanone | -81.45 | -3.72 | -1.39 | g |
| C9H18O | 3,3,4,4-Tetramethyl-2-pentanone | -83.10 | -0.04 | 2.10 | g |
| C9H18O | 5-Nonanone | -82.44 | -1.79 | 1.29 | g |
| C9H18O | Di-tert-butyl ketone | -82.65 | 0.28 | 3.65 | g |
| C9H20O | 1-Nonanol | -89.76 | -1.74 | -0.22 | g |
| C9H20O | Amyl-t-butyl ether | -91.00 | 0.03 | -0.74 | g |
| C9H20O | Butyl 1,1-dimethylpropyl ether | -91.35 | 1.61 | 1.78 | g |
| C10H10O | 4-Phenyl-3-buten-2-one | -11.49 | 4.30 | 5.59 | g |
| C10H14O | 2-Adamantone | -55.10 | -4.88 | -8.54 | g |
| C10H14O | 2-Isopropyl-4-methylphenol | -47.42 | -2.67 | -1.77 | g |
| C10H14O | 2-Isopropyl-5-methylphenol | -44.12 | -6.59 | -5.57 | g |
| C10H14O | 2-Isopropyl-6-methylphenol | -45.42 | -4.22 | -2.62 | g |
| C10H14O | 2-Methyl-5-isopropylphenol | -46.42 | -4.17 | -2.29 | g |
| C10H14O | 3-Isopropyl-2-methylphenol | -43.64 | -5.28 | -3.61 | g |
| C10H14O | 3-Methyl-2-isopropylphenol | -41.00 | -8.61 | -7.94 | g |
| C10H14O | 3-Methyl-5-isopropylphenol | -50.22 | -1.98 | -1.60 | g |
| C10H14O | 4-Isopropyl-2-methylphenol | -49.42 | -0.73 | 1.46 | g |
| C10H14O | 4-Isopropyl-3-methylphenol | -44.00 | -4.08 | -3.68 | g |
| C10H14O | 4-Methyl-3-isopropylphenol | -44.24 | -3.50 | -2.62 | g |
| C10H14O | m-tert-Butylphenol | -44.26 | -2.56 | -1.54 | g |
| C10H14O | o-sec-Butylphenol | -45.75 | -0.03 | 1.22 | g |
| C10H14O | o-tert-Butylphenol | -47.59 | 2.63 | 3.57 | g |
| C10H14O | p-sec-Butylphenol | -45.58 | -0.53 | 1.43 | g |
| C10H14O | p-tert-Butyl phenol | -44.50 | -1.33 | -0.34 | g |
| C10H16O | 1-Adamantol | -74.30 | -0.95 | -6.59 | g |
| C10H16O | 2-Adamantol | -71.50 | -1.20 | -6.36 | g |
| C10H16O | Camphor | -63.90 | 5.92 | 4.09 | g |
| C10H16O | Octahydro-3a-methyl-cis-2H-inden-2-one | -68.59 | -2.26 | -5.39 | g |
| C10H16O | Octahydro-3a-methyl-trans-2H-inden-2-one | -65.77 | -1.23 | -4.28 | g |
| C10H18O | Beta-caran-3-ol | -61.90 | 0.62 | -5.77 | g |
| C10H18O | Cyclodecanone | -72.90 | -1.23 | -0.44 | g |
| C10H20O | 2,2,5,5-Tetramethyl-3-hexanone | -94.14 | 2.58 | 4.49 | g |
| C10H22O | Decanol | -94.46 | -2.14 | -0.52 | g |
| C10H22O | Dipentyl ether | -93.10 | 3.39 | 3.93 | g |
| C11H14O | 2,4,5-Trimethyl-acetophenone | -45.20 | -2.73 | -0.86 | g |
| C11H14O | 2,4,6-Trimethyl-acetophenone | -49.00 | 0.00 | 0.63 | g |
| C11H16O | 2-tert-Butyl-p-cresol | -49.47 | -4.71 | -4.38 | g |
| C11H16O | 3-Methyl-2-phenylbutane-2-ol | -50.50 | -0.21 | 1.96 | g |
| C11H20O | Cycloundecanone | -76.96 | -2.24 | -1.21 | g |
| C11H22O | 2,2,6,6-Tetramethyl-4-heptanone | -100.70 | 2.63 | 2.41 | g |
| C11H22O | Dipentyl ketone | -92.59 | -1.92 | 1.38 | g |
| C11H24O | Decyl methyl ether | -91.08 | -1.55 | -1.15 | g |
| C12H8O | Dibenzofuran | 11.30 | 11.67 | 10.80 | g |
| C12H10O | m-Hydroxybiphenyl | 5.10 | -4.71 | -3.60 | g |
| C12H10O | o-Hydroxybiphenyl | 4.00 | -2.11 | 0.05 | g |
| C12H10O | p-Hydroxybiphenyl | 0.00 | 0.52 | 1.98 | g |
| C12H16O | Isobutyl phenyl ketone | -38.41 | -6.54 | -4.08 | g |
| C12H18O | 2,6-Diisopropylphenol | -60.73 | 1.15 | 2.78 | g |
| C13H10O | Benzophenone | 11.93 | 3.42 | 6.68 | g |
| C14H10O | Anthone | 5.59 | 4.25 | 3.72 | g |
| C21H30O | 1,1'-Diadamantylketone | -87.90 | 6.83 | -0.02 | g |
| NO | Nitric oxide, cation | 237.00 | 8.55 | 11.72 | e |
| NO | Nitric oxide | 21.58 | 0.72 | 6.14 | e |
| CNO | NCO | 38.10 | -4.62 | -1.12 | e |
| CNHO | Hydrogen isocyanate | -24.30 | 0.89 | 3.29 | e |
| CNH3O | Formamide | -44.50 | 0.40 | 3.86 | g |
| C2NH5O | Acetaldoxime | -5.39 | -6.53 | -1.97 | g |
| C2NH5O | Acetamide | -56.96 | 0.40 | 1.85 | g |
| C3NH3O | Isoxazole | 19.60 | 3.10 | 3.73 | g |
| C3NH3O | Oxalone | -3.71 | 4.09 | 2.06 | g |
| C3NH5O | Acrylamine | -31.12 | 0.89 | 3.02 | g |
| C3NH5O | Methoxyacetonitrile | -8.50 | -1.30 | -0.25 | g |
| C3NH7O | Dimethylformamide | -45.80 | 1.97 | 4.80 | o |
| C3NH7O | N-Methyl acetamide | -59.27 | 3.87 | 4.76 | g |
| C3NH7O | Propanamide | -61.89 | 1.44 | 3.76 | g |
| C3NH9O | Dimethylaminomethanol | -48.60 | -3.44 | -2.16 | g |
| C4NH5O | 3-Methyl isoxazole | 8.52 | 4.71 | 4.55 | g |
| C4NH5O | 5-Methyl isoxazole | 8.14 | 3.22 | 4.34 | g |
| C4NH7O | 2-Pyrrolidinone | -47.17 | -2.56 | -4.01 | g |
| C4NH7O | 4,5-Dihydro-2-methyl oxazole | -31.18 | -0.99 | -1.60 | g |
| C4NH7O | Methacrylamide | -37.69 | -1.78 | 0.00 | g |
| C4NH9O | 2-Methyl propanamide | -67.50 | 1.56 | 3.99 | g |
| C4NH9O | Butanamide | -66.70 | 0.81 | 3.02 | g |
| C4NH9O | Isobutylamide | -67.50 | 1.57 | 4.00 | g |
| C4NH11O | N,N-Diethyl-hydroxylamine | -29.10 | -6.02 | -3.31 | g |
| C5NH5O | 2-Pyridinol | -19.00 | 1.88 | 4.17 | g |
| C5NH5O | 3-Pyridinol | -10.40 | -0.43 | 1.85 | g |
| C5NH5O | 4-Pyridinol | -7.20 | -6.81 | -5.00 | g |
| C5NH5O | Pyridine 1 oxide | 21.00 | 2.96 | 3.10 | g |
| C5NH7O | 3,5-Dimethyl isoxazole | -4.30 | 6.22 | 6.51 | g |
| C5NH9O | 1-Methyl-2-pyrrolidinone | -50.39 | 0.39 | -0.91 | g |
| C5NH9O | 2-Ethyl-4,5-dihydro-oxazole | -35.59 | -0.90 | -1.17 | g |
| C5NH9O | N,N-Dimethylamino-2-propen-3-al | -24.85 | 3.61 | 6.10 | g |
| C5NH11O | 1-(Dimethylamino)-2-propanone | -43.04 | -4.15 | -3.12 | g |
| C5NH11O | 2,2-Dimethyl-propanamide | -74.83 | 3.35 | 5.31 | g |
| C5NH11O | N,N-Dimethyl propanamide | -59.79 | 0.65 | 3.33 | g |
| C6NH7O | 2-Hydroxy-6-methylpyridine | -28.75 | 1.33 | 2.53 | g |
| C6NH7O | 3-Hydroxy-2-methylpyridine | -20.20 | 0.20 | 2.48 | g |
| C6NH7O | 3-Hydroxy-6-methylpyridine | -16.70 | -3.27 | -1.68 | g |
| C6NH7O | 4-Hydroxy-2-methylpyridine | -17.10 | -7.21 | -6.54 | g |
| C6NH7O | 6-Methyl-2(1H)-pyridinone | -28.75 | -2.87 | -5.40 | g |
| C6NH7O | m-Amino phenol | -23.60 | -1.83 | -2.19 | g |
| C6NH7O | o-Amino phenol | -24.95 | -0.58 | 4.33 | g |
| C6NH7O | p-Amino phenol | -21.60 | 0.04 | 0.17 | g |
| C6NH9O | Trimethyl isoxazole | -4.80 | -1.75 | -0.60 | g |
| C6NH11O | Caprolactam | -57.27 | -1.00 | -2.88 | g |
| C6NH11O | Cyclohexanone oxime | -17.90 | -8.65 | -7.06 | g |
| C6NH13O | N,N-Diethyl acetamide | -68.64 | 0.19 | 0.67 | g |
| C6NH13O | N,N-Dimethylbutyramine | -64.74 | 0.14 | 2.71 | g |
| C7NH5O | Benzoxazole | 10.79 | 7.20 | 5.72 | g |
| C7NH5O | Isocyanatobenzene | -3.48 | 8.47 | 8.55 | g |
| C7NH7O | Benzamide | -24.12 | 4.50 | 6.28 | g |
| C7NH11O | N,N-Dimethylamino-2,4-pentadiene-5-al | -6.95 | -0.62 | 2.54 | g |
| C7NH13O | 2-Methoxy-3,3-dimethylbutanenitrile | -39.40 | 2.40 | 3.13 | g |
| C7NH15O | N,N-Diethylaminoacetone | -55.76 | -1.38 | 0.65 | g |
| C7NH15O | N,N-Dimethyl-tert-butylcarboxamide | -68.38 | 1.22 | 2.50 | g |
| C8NH5O | alpha-oxo Benzeneacetonitrile | 28.10 | 0.92 | 3.70 | g |
| C8NH9O | 1,3-dimethyl-2-nitroso-benzene | 33.40 | -11.33 | -6.96 | g |
| C8NH9O | N-methyl-N-phenyl formamide | -18.07 | 3.16 | 5.10 | g |
| C8NH17O | Octanone-1-oxime | -35.70 | -6.19 | -1.17 | g |
| C8NH17O | Octanone-2-oxime | -43.20 | -2.76 | 0.97 | g |
| C8NH17O | Octanone-3-oxime | -41.30 | -5.23 | -0.59 | g |
| C8NH17O | Octanone-4-oxime | -43.30 | -0.33 | 3.47 | g |
| C9NH7O | 2(1H)-Quinolinone | -6.09 | -1.03 | -3.35 | g |
| C9NH7O | 3-Phenyl isoxazole | 33.30 | 14.29 | 14.13 | g |
| C9NH7O | 4-Quinolinol | 4.97 | -1.06 | -0.05 | g |
| C9NH7O | 5-Phenyl isoxazole | 38.30 | 6.90 | 8.62 | g |
| C9NH7O | 8-Quinolinol | 1.60 | -2.52 | 2.87 | g |
| C9NH7O | a-Cyanoacetophenone | 16.80 | 0.33 | 3.63 | g |
| C9NH11O | 2,4,6-Trimethylnitrosobenzene | 25.67 | -14.17 | -10.81 | g |
| C9NH11O | N,N-Dimethyl benzamide | -20.60 | 1.23 | 3.40 | g |
| C9NH13O | N,N-Dimethyamino-2,4,6-heptatriene-7-al | 5.17 | 0.60 | 3.76 | g |
| C9NH17O | 2,2,6,6-Tetramethyl-4-piperidinone | -65.40 | -3.22 | -10.03 | g |
| C10NH9O | 2-Methyl-4-hydroxyquinoline | -5.60 | -0.65 | -0.84 | g |
| C10NH9O | 2-Methyl-8-quinolinol | -9.42 | -1.62 | 3.20 | g |
| C10NH9O | 3-Methyl-5-phenyl isoxazole | 24.50 | 11.32 | 12.13 | g |
| C10NH9O | 4-Methyl-2-hydroxyquinoline | -14.60 | 5.19 | 5.81 | g |
| C10NH9O | 5-Methyl-3-phenyl isoxazole | 23.60 | 12.72 | 12.97 | g |
| C10NH9O | beta-Cyanopropiophenone | 7.20 | 1.10 | 4.36 | g |
| C10NH11O | 2,4,6-Trimethylbenzonitrile, N-oxide | 32.70 | -12.13 | -14.18 | g |
| C10NH13O | 2-(Dimethylamino)-acetophenone | -11.10 | 0.76 | 3.21 | g |
| C10NH13O | N,N,4-Trimethyl benzamide | -26.90 | -2.39 | -0.60 | g |
| C11NH13O | (E)-3-(Methylamino)-1-phenyl-but-2-enone | -12.80 | 1.92 | 2.10 | g |
| C11NH15O | 1-Propanone, 2-(dimethylamino)-1-phenyl- | -16.70 | -1.55 | 0.70 | g |
| C11NH15O | 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N | 7.40 | 1.66 | 1.26 | g |
| C11NH17O | 1-Adamantanecarboxamide | -76.20 | 4.65 | 0.60 | g |
| C11NH23O | N,N-Dimethylnonamide | -89.40 | -0.50 | 2.35 | g |
| C12NH9O | Phenoxazine | 22.50 | -1.26 | -1.68 | g |
| C12NH17O | 2-(Diethylamino)-1-phenylethanone | -23.00 | 0.94 | 3.85 | g |
| C13NH9O | 9,10-Dihydro-9-oxoacridine | 8.30 | 4.62 | 2.15 | g |
| C13NH11O | Benzenamine, N-(phenylmethylene)-, N-oxide | 62.90 | -1.78 | 0.50 | g |
| C13NH19O | 1-Propanone, 2-(diethylamino)-1-phenyl- | -29.70 | 1.19 | 4.26 | g |
| C13NH21O | N,N-Dimethyl-1-adamantylcarboxamide | -68.40 | -1.13 | -5.11 | g |
| C14NH21O | 4-Isopropylbenzylidene t-butylamine N-oxide | -12.20 | 1.71 | 1.79 | g |
| N2O | Nitrous oxide | 19.60 | 8.35 | 8.29 | e |
| CN2H4O | Urea | -58.70 | 7.59 | 10.47 | o |
| C2N2H6O | N-Methyl urea | -56.33 | 4.91 | 7.57 | g |
| C4N2H6O | Dimethyl furazan | 25.60 | 3.09 | 8.59 | g |
| C4N2H10O | Isopropylurea | -69.26 | 3.21 | 4.07 | g |
| C5N2H8O | 5-Amino-3,4-dimethylisoxazole | 1.24 | 2.80 | 3.18 | g |
| C5N2H12O | (1-Methylpropyl) urea | -73.38 | 2.78 | 4.15 | g |
| C5N2H12O | N,N-diethylurea | -65.08 | 0.76 | 2.01 | g |
| C5N2H12O | Tetramethylurea | -49.13 | -0.13 | 4.35 | g |
| C4N3H5O | 4-Amino-2(1H)-pyrimidinone | -14.20 | 3.75 | 7.79 | g |
| O2 | Oxygen (Singlet) | 22.00 | 3.67 | 19.71 | oo |
| O2 | Oxygen (Triplet) | 0.00 | -8.50 | -16.67 | b |
| H2O2 | Hydrogen peroxide | -32.50 | 2.27 | 8.50 | e |
| LiH3O2 | LiOH.H2O | -114.90 | -7.59 | -4.18 | i |
| LiH4O2 | Li(+)(H2O)2 | -5.50 | 1.05 | 3.73 | i |
| Li2O2 | Lithium peroxide | -58.00 | 19.12 | 16.24 | g |
| Li2H2O2 | Lithium hydroxide dimer | -170.00 | 9.26 | 7.88 | e |
| BeH2O2 | Beryllium di-hydroxide | -161.80 | 27.82 | 12.75 | e |
| BO2 | BO2. | -71.70 | 0.26 | 12.61 | h |
| BHO2 | Boron oxide hydroxide | -134.00 | 2.20 | 6.99 | g |
| BHO2 | HOBO | -134.30 | 2.49 | 7.30 | c |
| BH3O2 | Dihydroxyborane(1) | -153.10 | 5.05 | 2.58 | k |
| LiBO2 | LiBO2 | -158.30 | 1.57 | 1.47 | c |
| B2O2 | O-B-B-O | -109.00 | -4.03 | -0.43 | pp |
| CO2 | Carbon dioxide | -94.05 | 9.53 | 9.24 | e |
| CHO2 | Formate, anion | -106.60 | -6.26 | -8.58 | x |
| CH2O2 | Formic acid | -90.50 | 0.96 | 2.57 | o |
| C2H2O2 | trans Glyoxal | -50.70 | -1.83 | 4.85 | o |
| C2H3O2 | Acetate, anion | -122.50 | -4.24 | -7.70 | x |
| C2H4O2 | Acetic acid | -103.30 | 1.10 | 2.17 | o |
| C2H4O2 | Methyl formate | -83.60 | -0.37 | -0.83 | v |
| C2H6O2 | Dimethyl peroxide | -30.10 | 2.42 | 7.19 | o |
| C2H6O2 | Ethylene glycol | -93.90 | -19.11 | -2.16 | o |
| BC2H7O2 | Dimethoxyborane | -138.40 | 6.81 | 0.61 | h |
| C3O2 | Carbon suboxide | -22.40 | -0.61 | -2.49 | o |
| C3H4O2 | 2-Oxo-propanal | -64.80 | -2.90 | 2.36 | g |
| C3H4O2 | 2-Propenoic acid | -79.00 | 3.27 | 4.69 | g |
| C3H4O2 | beta-Propiolactone | -67.61 | 6.83 | 1.63 | g |
| C3H6O2 | 1,3-Dioxalane | -72.10 | -6.36 | -10.89 | g |
| C3H6O2 | Ethyl formate | -95.20 | 3.06 | 2.61 | g |
| C3H6O2 | Methyl acetate | -97.90 | 1.17 | 0.57 | v |
| C3H6O2 | Propionic acid | -108.40 | 1.68 | 3.24 | o |
| C3H8O2 | 1,3-Propanediol | -97.61 | -0.29 | -0.11 | g |
| C3H8O2 | 2-Methoxyethanol | -90.07 | 1.25 | 0.27 | g |
| C3H8O2 | Dimethoxymethane | -83.21 | -4.25 | -8.51 | g |
| C3H8O2 | Propylene glycol | -102.70 | -0.23 | -0.39 | g |
| C4H6O2 | 2-Butenoic acid | -88.07 | 1.37 | 2.06 | g |
| C4H6O2 | 2-Methyl-2-propenic acid | -87.79 | 3.41 | 5.07 | g |
| C4H6O2 | Diacetyl | -78.20 | -4.64 | -0.78 | o |
| C4H6O2 | gamma Butyrolactone | -87.00 | -1.38 | -4.32 | g |
| C4H6O2 | Methyl 2-propenoate | -79.59 | 9.21 | 9.12 | g |
| C4H8O2 | 1,1 Dimethoxy ethene | -67.10 | 3.21 | -0.18 | g |
| C4H8O2 | 1,3 Dioxan | -80.88 | -5.74 | -10.54 | g |
| C4H8O2 | 1,4-Dioxane | -75.50 | -6.57 | -10.14 | z |
| C4H8O2 | Ethyl acetate | -106.46 | 2.04 | 1.92 | g |
| C4H10O2 | 1,2-Dimethoxyethane | -81.93 | -2.85 | -5.11 | g |
| C4H10O2 | 1,4 Butandiol | -101.80 | -2.05 | -2.05 | g |
| C4H10O2 | Diethyl peroxide | -46.10 | 2.72 | 7.89 | o |
| C4H10O2 | Dimethyl acetal | -93.10 | 0.58 | -2.96 | z |
| C5H8O2 | Acetylacetone | -91.90 | -4.01 | -3.07 | g |
| C5H10O2 | Ethyl propionate | -111.50 | 2.63 | 3.08 | g |
| C5H10O2 | Isopropyl acetate | -115.10 | 1.91 | 1.25 | z |
| C5H12O2 | 1,5 Pentandiol | -105.60 | -3.17 | -3.03 | g |
| C6H4O2 | p-Benzoquinone | -29.30 | 0.93 | 1.65 | o |
| C6H6O2 | 1,2-Benzenediol | -65.68 | 5.18 | 7.42 | g |
| C6H6O2 | Hydroquinone | -66.20 | 1.00 | 2.49 | g |
| C6H6O2 | Resorcinol | -68.04 | -0.37 | -0.28 | g |
| C6H8O2 | 1,3-Cyclohexanedione | -80.21 | -9.64 | -10.17 | g |
| C6H8O2 | 1,4-Cyclohexanedione | -79.49 | -9.48 | -9.33 | g |
| C6H10O2 | 2,4-Hexanedione | -105.10 | 4.89 | 6.89 | g |
| C6H10O2 | 2-Oxepanone | -94.70 | 0.49 | -0.55 | g |
| C6H10O2 | 3-Methyl-2,4-pentandione | -102.50 | 2.22 | 4.64 | g |
| C6H10O2 | Ethyl-(E)-2-butenoate | -89.80 | 0.62 | 0.37 | g |
| C6H12O2 | 1,1-Dimethoxy-2-butene | -72.40 | -4.72 | -7.34 | g |
| C6H12O2 | 4-Hydroxy-4-methylpentan-2-one | -116.20 | -9.16 | -1.61 | g |
| C6H12O2 | 5,5-Dimethyl-1,3-dioxane | -100.67 | 1.56 | -3.22 | g |
| C6H12O2 | cis-2,4-Dimethyl-1,3-dioxane | -102.30 | -1.52 | -5.07 | g |
| C6H12O2 | Ethyl butanoate | -115.90 | 1.76 | 2.11 | g |
| C6H12O2 | Hexanoic acid | -122.50 | 0.38 | 2.09 | g |
| C6H12O2 | Methyl 2-methylbutanoate | -117.70 | 6.40 | 6.59 | g |
| C6H12O2 | Methyl 2,2-dimethyl-propanoate | -118.16 | 5.68 | 5.75 | g |
| C6H12O2 | Methyl 3-methylbutanoate | -119.00 | 6.69 | 5.91 | g |
| C6H12O2 | Methyl pentanoate | -112.70 | 1.27 | 1.22 | g |
| C6H12O2 | t-Butyl acetate | -123.40 | 2.07 | 0.37 | g |
| C6H12O2 | trans 4,5-Dimethyl-1,3-dioxane | -98.20 | -2.47 | -6.83 | g |
| C6H14O2 | 1,1-Diethoxy ethane | -108.41 | -4.28 | -7.67 | g |
| C6H14O2 | 1,1-Dimethoxy-butane | -101.70 | -0.88 | -3.94 | g |
| C6H14O2 | 1,2-Diethoxy ethane | -97.57 | -1.14 | -2.43 | g |
| C6H14O2 | 1,6-Hexanediol | -109.80 | -4.24 | -4.09 | g |
| C6H14O2 | 2,3-Dimethyl-2,3-butanediol | -129.20 | 0.85 | 0.80 | g |
| BC6H7O2 | Dihydoxyphenylborane | -130.40 | 3.60 | 1.30 | i |
| C7H6O2 | 3-(2-Furanyl)-2-propenal | -25.30 | 3.49 | 3.50 | g |
| C7H6O2 | Benzoic acid | -70.10 | 4.03 | 5.38 | o |
| C7H6O2 | Phenyl formate | -51.55 | 5.61 | 5.97 | g |
| C7H6O2 | Tropolone | -37.20 | 5.89 | 6.31 | g |
| C7H8O2 | 3-Methyl-1,2-benzenediol | -71.53 | 2.41 | 4.33 | g |
| C7H8O2 | 4-Methyl 1,2-Benzenediol | -71.32 | 1.33 | 3.16 | g |
| C7H10O2 | Ethyl 2-methylene-3-butenoate | -69.20 | 6.77 | 7.71 | g |
| C7H10O2 | Ethyl 2-pentynoate | -59.80 | 12.83 | 10.87 | g |
| C7H10O2 | Ethyl 3-pentynoate | -56.80 | 4.40 | 2.69 | g |
| C7H10O2 | Ethyl 4-pentynoate | -55.70 | 7.05 | 4.88 | g |
| C7H12O2 | 3,5-Heptanedione | -104.90 | 0.79 | 3.57 | g |
| C7H12O2 | 3-Ethyl-2,4-pentanedione | -105.10 | -0.48 | 2.02 | g |
| C7H12O2 | 5-Methyl-2,4-hexanedione | -108.20 | 2.46 | 4.88 | g |
| C7H12O2 | Butyl 2-propenoate | -89.70 | 1.59 | 2.10 | g |
| C7H12O2 | Ethyl (Z)-2-pentenoate | -94.30 | 0.54 | 0.46 | g |
| C7H12O2 | Ethyl (Z)-3-pentenoate | -92.60 | -2.63 | -2.59 | g |
| C7H12O2 | Ethyl 4-pentenoate | -92.10 | 1.14 | 1.07 | g |
| C7H12O2 | Ethyl trans-2-pentenoate | -94.20 | 0.44 | 0.36 | g |
| C7H12O2 | Heptanolactone | -98.30 | 3.60 | -0.91 | g |
| C7H12O2 | Isopropyl 2-butenoate | -98.20 | 0.38 | -0.31 | g |
| C7H12O2 | Propyl (E)-2-butenoate | -94.40 | 0.10 | -0.03 | g |
| C7H14O2 | (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane | -106.80 | -4.94 | -8.23 | g |
| C7H14O2 | 1,1-Dimethoxycyclopentane | -95.00 | -4.58 | -9.26 | g |
| C7H14O2 | 1,1-Dimethylpropyl acetate | -128.80 | 3.39 | 2.05 | g |
| C7H14O2 | Ethyl 2-methylbutanoate | -123.35 | 3.71 | 4.14 | g |
| C7H14O2 | Ethyl 3-methylbutanoate | -126.00 | 5.29 | 4.78 | g |
| C7H14O2 | Ethyl pentanoate | -121.20 | 2.07 | 2.51 | g |
| C7H14O2 | Methyl 3,3-dimethylbutanoate | -122.30 | 3.77 | 1.68 | g |
| C7H14O2 | Methyl hexanoate | -118.00 | 1.41 | 1.51 | g |
| C7H16O2 | 1,3-Diethoxypropane | -104.30 | 0.33 | -0.97 | g |
| C7H16O2 | 1,7-Heptanediol | -114.10 | -4.94 | -4.71 | g |
| C8H8O2 | m-Methylbenzoic acid | -78.37 | 2.60 | 3.90 | g |
| C8H8O2 | Methyl benzoate | -66.84 | 6.12 | 6.11 | g |
| C8H8O2 | o-Methylbenzoic acid | -76.63 | 1.50 | 2.26 | g |
| C8H8O2 | p-Methylbenzoic acid | -78.97 | 2.51 | 3.22 | g |
| C9H10O2 | 1,3-Dioxolane-2-phenyl | -49.07 | -6.61 | -9.78 | g |
| C9H10O2 | 2,3-Dimethylbenzoic acid | -82.65 | -0.63 | -0.04 | g |
| C9H10O2 | 2,4-Dimethylbenzoic acid | -84.85 | -1.55 | -1.69 | g |
| C9H10O2 | 2,5-Dimethylbenzoic acid | -83.91 | -1.43 | -0.57 | g |
| C9H10O2 | 2,6-Dimethylbenzoic acid | -81.64 | -2.72 | -2.51 | g |
| C9H10O2 | 2-Ethylbenzoic acid | -81.43 | 2.04 | 3.57 | g |
| C9H10O2 | 3,4-Dimethylbenzoic acid | -86.62 | 1.37 | 2.92 | g |
| C9H10O2 | 3,5-Dimethylbenzoic acid | -87.12 | 1.57 | 2.62 | g |
| C9H10O2 | 3-Ethylbenzoic acid | -82.89 | 2.27 | 4.22 | g |
| C9H10O2 | 4-Ethylbenzoic acid | -84.99 | 3.81 | 5.33 | g |
| C9H10O2 | Methyl 4-methylbenzoate | -74.71 | 3.70 | 3.07 | g |
| C10H8O2 | 1,2-Naphthalenediol | -47.92 | -4.26 | 2.94 | g |
| C10H8O2 | 1,3-Naphthalenediol | -50.48 | -1.03 | -1.57 | g |
| C10H8O2 | 1,4-Naphthalenediol | -47.08 | -1.06 | 0.33 | g |
| C10H8O2 | 2,3-Naphthalenediol | -46.08 | 1.74 | 2.82 | g |
| C10H10O2 | 1-Phenyl-1,3-butanedione | -58.34 | -1.37 | 0.78 | g |
| C10H12O2 | 2,3,4-Trimethylbenzoic acid | -90.18 | -1.33 | -1.01 | g |
| C10H12O2 | 2,3,5-Trimethylbenzoic acid | -91.35 | -2.08 | -0.93 | g |
| C10H12O2 | 2,3,6-Trimethylbenzoic acid | -88.72 | -3.93 | -3.19 | g |
| C10H12O2 | 2,4,5-Trimethylbenzoic acid | -92.30 | -2.60 | -1.95 | g |
| C10H12O2 | 2,4,6-Trimethylbenzoic acid | -89.44 | -5.54 | -6.42 | g |
| C10H12O2 | 2-Isopropyl benzoic acid | -85.85 | 1.13 | 2.55 | g |
| C10H12O2 | 2-Methyl-2-phenyl-1,3-dioxolane | -62.60 | -2.95 | -5.04 | g |
| C10H12O2 | 3,4,5-Trimethylbenzoic acid | -93.16 | -0.26 | 1.48 | g |
| C10H12O2 | 3-Isopropyl benzoic acid | -89.75 | 3.77 | 5.69 | g |
| C10H12O2 | 4-Isopropyl benzoic acid | -91.47 | 5.11 | 6.77 | g |
| C10H14O2 | 2-Isopropyl-6-methyl-pyrocatechol | -90.61 | -7.89 | 0.66 | g |
| C10H18O2 | Cyclohexyl butanoate | -130.40 | 2.42 | 0.89 | g |
| C10H20O2 | Ethyl octanoate | -136.20 | 1.69 | 2.51 | g |
| C10H22O2 | 1,10-Decanediol | -125.00 | -9.43 | -8.92 | g |
| C11H8O2 | 1-Naphthoic acid | -53.33 | 5.56 | 5.49 | g |
| C11H8O2 | Isonaphthoic acid | -55.56 | 6.23 | 6.87 | g |
| C11H14O2 | 2,3,4,5-Tetramethylbenzoic acid | -95.29 | -4.68 | -4.24 | g |
| C11H14O2 | 2,3,4,6-Tetramethylbenzoic acid | -95.15 | -5.79 | -5.78 | g |
| C11H14O2 | 2,3,5,6-Tetramethylbenzoic acid | -95.63 | -3.87 | -3.65 | g |
| C11H14O2 | p-tert-Butyl benzoic acid | -95.24 | 4.13 | 5.50 | g |
| C11H20O2 | Oxacyclododecan-2-one | -123.60 | -3.96 | -4.53 | g |
| C11H22O2 | Ethyl nonanoate | -141.10 | 1.50 | 2.41 | g |
| C11H24O2 | 1,1-Dibutoxypropane | -132.10 | -0.52 | -2.00 | g |
| C12H16O2 | 5,5-Dimethyl-2-phenyl-1,3-dioxane | -74.40 | 1.22 | -1.11 | g |
| C12H16O2 | Pentamethylbenzoic acid | -101.10 | -5.26 | -4.85 | g |
| C12H22O2 | 2,2,6,6-Tetramethyl-3,5-heptanedione | -126.30 | -6.07 | -4.19 | g |
| C12H24O2 | Ethyl decanoate | -146.30 | 1.59 | 2.61 | g |
| C13H8O2 | Xanthone | -23.50 | 2.96 | 3.16 | g |
| C13H10O2 | Phenyl benzoate | -34.00 | 5.22 | 7.87 | g |
| C14H8O2 | 9,10-Anthroquinone | -18.10 | 4.90 | 7.19 | g |
| C14H8O2 | 9,10-Phenanthroquinone | -11.10 | 4.13 | 7.25 | g |
| NO2 | Nitrogen dioxide, cation | 233.00 | -21.16 | -26.66 | t |
| NO2 | Nitrogen dioxide | 7.91 | -13.38 | -17.46 | e |
| NHO2 | Nitrous acid, trans | -18.80 | -4.81 | 0.42 | e |
| CNH3O2 | Methyl nitrite | -15.80 | -3.39 | -0.71 | o |
| CNH3O2 | Nitromethane | -17.90 | 0.71 | 1.59 | o |
| C2NH5O2 | Ethyl nitrite | -25.90 | -1.25 | 1.32 | g |
| C2NH5O2 | Glycine | -93.70 | 0.46 | 0.48 | o |
| C2NH5O2 | Methyl carbamate | -101.60 | 9.33 | 9.39 | g |
| C2NH5O2 | Nitroethane | -23.50 | 0.86 | 2.09 | o |
| C3NH7O2 | Alanine | -99.12 | 0.07 | -0.24 | g |
| C3NH7O2 | beta-Alanine | -101.00 | 3.36 | 3.58 | g |
| C3NH7O2 | Isopropylnitrite | -31.90 | -3.28 | -0.88 | g |
| C3NH7O2 | N-Methylglycine | -87.77 | -8.23 | -2.91 | g |
| C3NH7O2 | Propyl nitrite | -28.40 | -3.19 | -0.26 | g |
| C3NH7O2 | Urethane | -106.70 | 6.60 | 7.05 | g |
| C4NH5O2 | Methyl cyanoacetate | -58.15 | -0.72 | -0.09 | g |
| C4NH5O2 | Succinimide | -89.75 | -1.34 | -2.05 | g |
| C4NH9O2 | 2-Nitrobutane | -39.10 | 4.77 | 5.16 | z |
| C4NH9O2 | 2-Nitroisobutane | -42.20 | 6.52 | 6.15 | |
| C4NH9O2 | 4-Aminobutanoic acid | -105.00 | 2.65 | 2.87 | g |
| C4NH9O2 | Isobutyl nitrite | -36.10 | -1.53 | 0.84 | g |
| C4NH9O2 | n-Butyl nitrite | -34.80 | -2.30 | 0.43 | g |
| C4NH9O2 | Sec-butyl nitrite | -36.50 | -3.38 | -0.67 | g |
| C4NH9O2 | t-Butyl nitrite | -41.00 | -2.03 | -0.79 | g |
| C4NH11O2 | Diethanolamine | -94.91 | 1.33 | -0.67 | g |
| C5NH5O2 | N-Methylmaleimide | -61.19 | 10.40 | 9.42 | g |
| C5NH7O2 | Glutarimide | -94.07 | -5.63 | -6.84 | g |
| C5NH7O2 | N-Methylsuccinimide | -93.10 | 1.67 | 1.33 | g |
| C5NH9O2 | Proline | -87.52 | -4.65 | -8.24 | g |
| C5NH11O2 | 5-Aminovaleric acid | -109.98 | 2.03 | 2.40 | g |
| C5NH11O2 | N,N-Dimethylglycine methyl ester | -88.53 | 1.28 | -0.02 | g |
| C5NH11O2 | tert-Pentyl nitrite | -45.80 | -1.20 | 0.60 | g |
| C5NH11O2 | Valine | -108.20 | -7.80 | -0.61 | i |
| C5NH13O2 | 1,1-Dimethoxy-trimethylamine | -85.00 | -3.05 | -4.51 | g |
| C6NH5O2 | Niacin | -52.94 | -3.65 | -1.32 | g |
| C6NH5O2 | Nitrobenzene | 15.40 | 2.78 | 3.11 | v |
| C6NH9O2 | Ethyl 2-cyanopropionate | -74.60 | 1.40 | 2.52 | g |
| C6NH13O2 | Ethyl N,N-dimethylglycinate | -97.30 | 1.82 | 0.59 | g |
| C6NH13O2 | Hexanoic acid, 6-amino- | -115.30 | 0.40 | 0.43 | g |
| C6NH13O2 | Isoleucine | -110.00 | -10.07 | -2.71 | i |
| C6NH13O2 | Leucine | -113.10 | -0.76 | -1.12 | i |
| C6NH13O2 | Methyl N,N-dimethylalaninate | -94.30 | 0.09 | -1.44 | g |
| C6NH15O2 | N,N-Dimethylacetamide dimethyl acetal | -92.50 | -3.79 | -5.59 | g |
| C7NH7O2 | m-Aminobenzoic acid | -69.15 | 2.27 | 3.33 | g |
| C7NH7O2 | o-Aminobenzoic acid | -70.80 | -8.56 | 0.19 | g |
| C7NH7O2 | p-Aminobenzoic acid | -70.24 | -0.23 | 0.02 | g |
| C7NH7O2 | p-Nitrotoluene | 7.38 | 0.17 | -0.19 | g |
| C7NH7O2 | Phenylnitromethane | 7.34 | 7.07 | 6.60 | g |
| C7NH15O2 | Methyl N,N-,a,a-tetramethylglycinate | -108.10 | 10.25 | 8.87 | g |
| C8NH9O2 | 2,6-Dimethylnitrobenzene | 2.10 | -1.62 | -3.07 | g |
| C8NH9O2 | 2-Amino-2-phenylacetic acid | -67.00 | -2.30 | 1.58 | g |
| C8NH9O2 | 2-Nitro-m-xylene | 2.10 | -2.30 | -3.55 | g |
| C8NH9O2 | N-Phenylglycine | -64.20 | -5.87 | -1.85 | g |
| C8NH17O2 | 8-Aminocaprylic acid | -125.00 | 1.78 | 2.36 | g |
| C9NH7O2 | 2-Methyl-1H-isoindole-1,3(2H)-dione | -55.90 | 12.33 | 10.97 | g |
| C9NH11O2 | Nitromesitylene | -6.41 | -4.44 | -6.55 | g |
| C9NH11O2 | Phenylalanine | -69.30 | -3.51 | -3.11 | i |
| C9NH16O2 | 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy | -51.50 | -15.21 | -21.50 | g |
| C9NH17O2 | 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone | -71.20 | -10.34 | -13.99 | g |
| C9NH18O2 | 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy | -69.60 | -8.71 | -15.44 | g |
| C9NH19O2 | 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol | -82.50 | -9.67 | -13.81 | g |
| C10NH7O2 | 1-Nitroso-2-naphthalenol | 8.60 | -6.66 | 4.51 | g |
| C10NH7O2 | 1-Nitroso-4-naphthalenol | 17.80 | -5.19 | -0.35 | ii |
| C10NH7O2 | 2-Nitroso-1-naphthalenol | 8.90 | -7.55 | 4.06 | ii |
| C10NH13O2 | N,N-Dimethyl 4-methoxybenzamide | -53.70 | -6.25 | -5.23 | g |
| C10NH15O2 | 1-Nitroadamantane | -45.70 | 9.03 | 3.28 | g |
| C10NH15O2 | 2-Nitroadamantane | -43.00 | 7.84 | 2.30 | g |
| C13NH11O2 | Phenol, 2-[(phenylimino)methyl]-, N-oxide | 12.90 | -8.73 | 2.49 | g |
| C14NH13O2 | Benzenamine, N-[(4-methoxyphenyl)methylene]-, N | 26.20 | -4.45 | -4.45 | g |
| C15NH17O2 | N-(3-Phenoxy-2-hydroxypropyl)aniline | -44.10 | 5.51 | 4.95 | g |
| C2N2H4O2 | Oxalamide | -92.52 | -2.28 | 10.06 | g |
| C2N2H6O2 | N-Nitrodimethylamine | -3.20 | -2.63 | -4.58 | v |
| C3N2H6O2 | Acetyl-urea | -105.60 | 4.62 | 6.76 | g |
| C3N2H6O2 | Propanediamide | -99.52 | -7.23 | 2.62 | g |
| C4N2H4O2 | Pyrazine-1,4-dioxide | 36.30 | -3.56 | -3.29 | g |
| C4N2H4O2 | Uracil | -72.43 | -1.75 | -3.16 | g |
| C5N2H6O2 | Thymine | -78.56 | -3.95 | -4.37 | g |
| C6N2H6O2 | m-Nitroaniline | 14.90 | 1.71 | 1.55 | g |
| C6N2H6O2 | p-Nitroaniline | 13.20 | -0.25 | -1.13 | g |
| C6N2H14O2 | Lysine | -102.50 | -4.70 | -6.27 | i |
| C8N2H10O2 | N,N-Dimethyl-m-nitroaniline | 17.40 | 0.50 | 0.75 | g |
| C8N2H10O2 | N,N-Dimethyl-p-nitroaniline | 16.10 | -1.17 | -1.98 | g |
| C11N2H12O2 | Tryptophan | -51.60 | -0.63 | -3.58 | i |
| C2N3H5O2 | Imidodicarbonic diamide | -104.40 | -2.32 | 9.22 | g |
| C6N3H9O2 | Histidine | -63.50 | 3.98 | 1.73 | i |
| C6N4H14O2 | Argenine | -84.30 | 0.23 | 2.98 | i |
| O3 | Ozone | 34.10 | 0.43 | 9.38 | e |
| LiH5O3 | LiOH.2H2O | -186.00 | -13.83 | -2.20 | i |
| LiH6O3 | Li(+)(H2O)3 | -68.20 | -7.68 | -2.81 | i |
| Be3O3 | Be3O3 | -251.90 | -4.31 | 8.57 | e |
| BH3O3 | Trihydroxyborane | -237.16 | 11.51 | 8.96 | g |
| B2O3 | B2O3 | -201.50 | -16.59 | -2.58 | h |
| B2H2O3 | B2O3H2 | -166.80 | 10.46 | 12.12 | i |
| B3H3O3 | B3O3H3 | -288.80 | 1.99 | -3.51 | h |
| C3H6O3 | 1,3,5-Trioxane | -111.32 | -7.17 | -12.97 | g |
| C3H6O3 | Methyl hydroxyacetate | -133.10 | -5.01 | 1.71 | g |
| C3H8O3 | Glycerol | -138.10 | -12.63 | -5.22 | g |
| BC3H9O3 | Trimethoxyborane | -214.90 | 4.75 | 0.76 | h |
| C4H2O3 | Malaic anhydride | -95.20 | 12.77 | 10.84 | o |
| C4H6O3 | Acetic anhydride | -137.10 | -3.12 | -1.50 | o |
| C4H10O3 | Trimethoxymethane | -127.10 | -2.57 | -9.12 | g |
| C6H14O3 | 2,5,8-Trioxanonane | -124.60 | 0.01 | -3.61 | g |
| BC6H15O3 | Triethoxyborane | -239.50 | 5.33 | 2.19 | h |
| C7H6O3 | m-Salicylic acid | -112.10 | 1.93 | 3.74 | g |
| C7H6O3 | o-Salicylic acid | -118.50 | -4.19 | 5.08 | g |
| C7H6O3 | p-Salicylic acid | -117.70 | 5.27 | 6.25 | g |
| C7H14O3 | 2,3-Butanediol, 2,3-dimethyl-, monoformate | -161.70 | 5.95 | 4.80 | g |
| C10H14O3 | Trimethoxymethyl benzene | -103.60 | 1.17 | -1.40 | g |
| C10H22O3 | 1-tert-Butoxy-3-propoxy-2-propanol | -169.20 | -8.12 | -3.75 | g |
| C11H24O3 | 1-Butoxy-3-tert-butyl-2-propanol | -172.80 | -8.85 | -3.91 | g |
| C14H10O3 | Benzoic acid, anhydride | -76.30 | 8.47 | 12.13 | g |
| NO3 | Nitrate radical | 17.00 | 10.52 | 10.36 | e |
| NO3 | Nitrate anion | -74.70 | -6.83 | -15.55 | c |
| NHO3 | Nitric acid | -32.10 | -2.18 | -4.97 | e |
| CNH3O3 | Methyl nitrate | -29.11 | -2.33 | -7.74 | o |
| C2NH3O3 | Oxamic acid | -132.00 | 1.37 | 11.38 | g |
| C2NH5O3 | Ethyl nitrate | -36.83 | -1.97 | -7.03 | o |
| C3NH7O3 | Serine | -133.50 | -9.55 | -3.82 | i |
| C4NH3O3 | 2-Nitrofuran | -6.90 | 3.51 | 2.57 | g |
| C4NH9O3 | Threonine | -140.50 | -12.10 | -2.17 | i |
| C6NH5O3 | m-Nitrophenol | -25.22 | 0.00 | 0.97 | g |
| C6NH5O3 | o-Nitrophenol | -30.78 | -8.59 | -0.37 | g |
| C6NH5O3 | p-Nitrophenol | -27.41 | -0.69 | -0.77 | g |
| C9NH11O3 | Tyrosine | -111.60 | -6.82 | -5.36 | i |
| N2O3 | Dinitrogen trioxide | 19.80 | -0.15 | 9.50 | e |
| C4N2H4O3 | Barbituric acid | -121.80 | -9.45 | -10.40 | g |
| C4N2H8O3 | Asparagine | -137.80 | -10.88 | -3.33 | i |
| C4N2H8O3 | GLY-GLY | -136.40 | -5.81 | 2.14 | i |
| C5N2H10O3 | Glutamine | -142.40 | -10.93 | -2.76 | i |
| C6N2H12O3 | ALA-ALA | -152.40 | 1.52 | 4.00 | i |
| C9N2H6O3 | 8-Hydroxy-5-nitroquinoline | -0.41 | -5.08 | -0.52 | g |
| C10N2H16O3 | PRO-PRO | -131.40 | -10.36 | -9.51 | i |
| C10N2H20O3 | VAL-VAL | -160.60 | -14.20 | -8.52 | i |
| C12N2H24O3 | ILE-ILE | -176.50 | -2.41 | -1.65 | i |
| C12N2H24O3 | LEU-LEU | -177.10 | -6.11 | -3.00 | i |
| C3N3H3O3 | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione | -134.81 | 3.30 | 3.88 | g |
| C6N3H9O3 | 1,3,5-Trimethyl-s-triazine-2,4,6-trione | -141.10 | 8.42 | 12.01 | g |
| C6N3H9O3 | 2,4,6-Trimethoxy-s-triazine | -70.10 | -3.17 | 1.11 | g |
| LiH8O4 | Li(+)(H2O)4 | -142.20 | -1.95 | 4.80 | i |
| B2H4O4 | Tetrahydroxydiborane | -292.80 | 12.99 | 11.64 | i |
| C2H2O4 | Oxalic acid | -175.00 | 8.75 | 18.75 | o |
| C2H6O4 | Dioxybismethanol | -124.50 | -14.08 | 5.74 | g |
| C4H4O4 | 1,4-Dioxan-2,5-dione | -146.30 | -0.99 | -3.28 | g |
| C4H6O4 | Dimethyl oxalate | -169.52 | 11.19 | 12.22 | g |
| C4H8O4 | 1,3,5,7-Tetroxane | -148.24 | -7.20 | -19.43 | g |
| C5H8O4 | Dimethyl malonate | -176.35 | 1.61 | -0.45 | g |
| C5H8O4 | Ethylmalonic acid | -203.10 | 7.68 | 10.49 | g |
| C5H8O4 | Methylene diacetate | -186.58 | -0.24 | -2.28 | g |
| C5H12O4 | Tetramethoxymethane | -173.80 | 3.13 | -5.30 | g |
| C6H10O4 | 1,1-Diacetoxyethane | -194.20 | -2.00 | -2.52 | g |
| C6H10O4 | Dimethyl methylmalonate | -183.69 | 3.54 | 3.50 | g |
| C7H12O4 | 2,2-Diacetoxypropane | -199.30 | -1.67 | -5.09 | g |
| C7H12O4 | Diethyl malonate | -190.10 | -0.36 | -1.44 | g |
| C7H12O4 | Dimethyl dimethylmalonate | -191.86 | 6.94 | 7.52 | g |
| C7H16O4 | 3,5,7,9-Tetraoxyundecane | -177.10 | -1.65 | -12.24 | g |
| C8H16O4 | 12-Crown-4 | -150.80 | -12.06 | -20.88 | g |
| C10H6O4 | 5,8-Dihydroxy-1,4-naphthalenedione | -119.30 | -14.77 | 2.43 | g |
| C10H10O4 | Dimethyl isophthalate | -150.40 | 6.48 | 5.67 | g |
| C10H10O4 | Dimethyl phthalate | -144.90 | 4.29 | 5.01 | g |
| C10H22O4 | 1-(tert-Butyldioxy)-3-propoxy-2-propanol | -157.00 | -4.77 | 5.41 | g |
| BeC10H14O4 | Be(II)O4 (ACACBE02) | -275.20 | -24.88 | -1.42 | i |
| C11H12O4 | Benzal diacetate | -167.30 | 6.59 | 6.87 | g |
| C11H24O4 | 1-Butoxy-1-tert-butyldioxy-2-propanol | -161.30 | -12.11 | 0.57 | g |
| C12H14O4 | 1,1-Ethanediol, 2-phenyl-, diacetate | -167.30 | -1.99 | -2.16 | g |
| C12H14O4 | Benzyl diacetate | -161.77 | -7.29 | -7.70 | g |
| BeC12H8O4 | Be(II)O4(2-) (YAMBOD) | -211.10 | -28.56 | -1.75 | i |
| C14H6O4 | 1,4,9,10-Anthracenetetrone | -49.95 | -4.28 | -0.07 | g |
| C14H8O4 | 1,4-Dihydroxy-9,10-anthracenedione | -112.60 | -14.49 | 4.13 | g |
| C14H10O4 | Diphenyl oxalate | -104.50 | 11.86 | 17.36 | g |
| C14H12O4 | Dimethyl naphthalene-2,6-dicarboxylate | -132.70 | 5.82 | 4.31 | g |
| Li2C16H26O4 | Li(I)2(Cp)2O4 (DANPOX) | -173.80 | -9.70 | 4.07 | i |
| C18H30O4 | p-Diacetylbenzene diethyl ketal | -189.70 | -3.01 | -0.59 | g |
| C4NH7O4 | Aspartic acid | -185.90 | -6.68 | -0.40 | i |
| C5NH9O4 | Glutamic acid | -189.70 | -2.51 | -2.90 | i |
| C6NH5O4 | 4-Nitrocatechol | -69.31 | -6.40 | 1.61 | g |
| C7NH5O4 | p-Nitrobenzoic acid | -68.70 | 0.09 | 1.83 | g |
| N2O4 | Dinitrogen tetroxide | 2.17 | 4.93 | 7.30 | e |
| CN2H2O4 | Dinitromethane | -13.30 | 5.08 | 5.96 | rr |
| C6N2H4O4 | m-Dinitrobenzene | 11.30 | 5.95 | 5.99 | o |
| C6N2H4O4 | o-Dinitrobenzene | 20.20 | -2.95 | -2.91 | ss |
| C6N2H4O4 | p-Dinitrobenzene | 13.30 | 4.01 | 4.83 | ss |
| C7N2H6O4 | 2,4-Dinitrotoluene | 7.93 | 0.84 | -1.29 | g |
| C7N2H6O4 | Dinitrophenylmethane | 8.30 | 11.61 | 12.76 | g |
| C22N2H20O4 | N,N'-Bis(m-methoxyphenyl) terephthalamide | -81.30 | -5.67 | -9.30 | g |
| C22N2H20O4 | N,N'-Bis(o-methoxyphenyl) terephthalamide | -74.20 | -24.88 | -9.17 | g |
| C22N2H20O4 | N,N'-Bis(p-methoxyphenyl) terephthalamide | -76.60 | -6.23 | -8.25 | g |
| CN3H3O4 | Methyldinitramine | 10.30 | 1.17 | -3.53 | g |
| LiCH5O5 | LiHCO3.2H2O | -306.80 | -7.44 | 1.05 | i |
| C3H4O5 | Tartronic acid | -227.50 | 5.25 | 11.88 | g |
| C5H10O5 | 1,3,5,7,9-pentaoxecane | -186.38 | -12.75 | -29.73 | g |
| C8H18O5 | 3,5,7,9,11-Pentaoxa-tridecane | -216.52 | -8.24 | -22.55 | g |
| C10H20O5 | 15-Crown-5 | -191.10 | -17.11 | -25.93 | g |
| LiNH4O5 | LiNO3.2H2O | -206.30 | 1.25 | 1.11 | i |
| N2O5 | Dinitrogen pentoxide | 2.70 | -7.46 | -15.06 | e |
| C6N2H12O5 | SER-SER | -211.60 | -28.15 | -15.44 | i |
| C8N2H16O5 | THR-THR | -230.20 | -27.77 | -12.41 | i |
| LiH12O6 | Li(+)(H2O)6 | -252.90 | -21.60 | -12.62 | i |
| B3H3O6 | B3O3(OH)3 | -521.90 | 9.04 | 3.71 | i |
| BC6H9O6 | Tri-acetyl borate | -348.30 | -9.32 | -2.29 | i |
| C7H10O6 | Trimethyl methanetricarboxylate | -252.08 | 2.13 | 0.85 | g |
| C10H16O6 | Triethyl methanetricarboxylate | -280.37 | 6.56 | 6.64 | g |
| C11H18O6 | Triethyl 1,1,1-ethanetricarboxylate | -286.19 | 5.82 | 9.13 | g |
| LiC12H30O6 | Li(I)O6(+) (COLGEP) | -213.00 | 9.52 | 6.13 | i |
| LiC6NH10O6 | Li(I)O4 (FECWIT) | -252.80 | -0.07 | 1.62 | i |
| CN3HO6 | Trinitromethane | -3.20 | 11.02 | 12.52 | tt |
| C2N3H3O6 | 1,1,1-Trinitroethane | -12.40 | 11.59 | 14.23 | rr |
| C7N3H5O6 | 2,4,6-Trinitrotoluene | 12.90 | -2.13 | -3.87 | o |
| C9NH9O7 | 2-(Diacetoxymethyl)-5-nitrofuran | -184.40 | 0.78 | 2.31 | g |
| C8N2H11O7 | ASP-ASP | -269.00 | -24.90 | -8.12 | i |
| C7N3H5O7 | 2,4,6-Trinitroanisole | -5.80 | -10.06 | -12.48 | o |
| C8N3H7O7 | 2,4,6-Trinitrophenetole | -20.10 | -4.62 | -6.88 | o |
| BeC6H4O8 | Be(II)O4(2-) (MALBEK) | -491.00 | -25.61 | -12.01 | i |
| C18H22O8 | Tetraethylpyromellitate | -353.00 | 16.67 | 19.28 | g |
| C22H30O8 | Tetrapropyl 1,2,4,5-benzene tetracarboxylate | -370.00 | 12.02 | 19.78 | g |
| BeC10N2H12O8 | Beryllium (EDTA) | -444.50 | -12.67 | -16.75 | i |
| CN4O8 | Tetranitromethane | 18.50 | 9.81 | 15.15 | rr |
| C3N3H5O9 | Glycerol trinitrate | -64.70 | -17.71 | -34.70 | o |
| C5N4H8O12 | Pentaerythritol tetranitrate | -92.50 | -17.07 | -39.14 | o |
| C2N6O12 | Hexanitroethane | 42.80 | 4.45 | 15.21 | g |
| C4N7H5O12 | Bis(2,2,2-trinitroethyl)-amine | 11.30 | -1.61 | 18.39 | g |
| F | Fluorine, 2S(g) 2s(1)2p(6) | 481.89 | 3.75 | 5.25 | g |
| F | Fluorine, atom | 18.89 | 0.00 | 0.00 | a |
| F | Fluoride, anion | -61.00 | 2.35 | -0.62 | e |
| HF | Hydrogen fluoride | -65.14 | 3.20 | 1.53 | e |
| LiF | Lithium fluoride | -81.45 | 0.01 | -4.51 | e |
| BeF | Beryllium fluoride | -41.80 | -8.82 | -4.10 | c |
| BF | BF | -29.20 | 34.88 | -3.94 | h |
| BH2F | BH2F | -73.20 | 2.13 | 4.72 | i |
| CF | Fluoromethylidyne | 61.00 | -16.40 | -12.93 | e |
| CH2F | Fluoromethyl, cation | 200.30 | 1.51 | 1.05 | uu |
| CH3F | Fluoromethane | -56.80 | 7.42 | 3.24 | vv |
| C2HF | Fluoroacetylene | 30.00 | -6.48 | -8.55 | e |
| C2H3F | Fluoroethylene | -32.50 | 0.23 | -0.79 | ww |
| C2H4F | CH3CHF, cation | 166.00 | -0.52 | -2.10 | xx |
| C2H5F | Fluoroethane | -62.90 | 3.64 | 0.96 | o |
| C3H7F | 2-Fluoropropane | -69.40 | -0.34 | -1.93 | o |
| C6H5F | Fluorobenzene | -27.76 | 3.16 | 3.44 | o |
| C6H11F | Fluorocyclohexane | -80.45 | 6.09 | 2.85 | g |
| C9H19F | 1-Fluorononane | -101.20 | 6.66 | 4.59 | g |
| CNF | Cyanogen fluoride | 8.60 | -8.97 | -8.86 | e |
| OF | Fluorine oxide | 26.10 | 6.18 | 10.19 | yy |
| HOF | Hypofluorous acid | -20.90 | 3.65 | 3.55 | zz |
| LiOF | Lithium hypofluorite | -39.50 | 15.48 | 14.30 | i |
| LiH2OF | LiF.H2O | -147.80 | 1.83 | 1.05 | i |
| BOF | FBO | -145.00 | -4.53 | 1.87 | h |
| CHOF | HCOF | -90.00 | 5.48 | 5.60 | e |
| C2H3OF | Acetyl fluoride | -106.40 | 5.47 | 5.73 | o |
| NOF | Nitrosyl fluoride | -15.70 | 7.87 | 12.74 | e |
| O2F | Fluorine dioxide | 3.00 | -4.99 | -11.91 | e |
| BH2O2F | Fluorodihydroxyborane | -249.50 | 8.83 | 7.72 | h |
| C7H5O2F | p-Fluorobenzoic acid | -118.40 | 6.28 | 7.19 | o |
| NO2F | Fluorine nitrite | -26.00 | 4.62 | -2.49 | e |
| B3H2O3F | B3O3H2F | -382.60 | 1.43 | -2.62 | h |
| NO3F | Fluorine nitrate | 2.50 | -3.80 | -7.65 | e |
| CN2HO4F | Fluorodinitromethane | -56.10 | 10.27 | 12.05 | g |
| C7N2H5O4F | Fluorodinitrophenylmethane | -16.90 | -4.96 | -2.19 | g |
| LiH10O5F | Li(+)(H2O)5.F | -402.40 | -43.18 | 3.87 | i |
| F2 | Fluorine | 0.00 | -15.87 | 0.38 | b |
| Li2F2 | Lithium fluoride, dimer | -224.80 | 5.53 | 13.53 | c |
| BeF2 | Beryllium difluoride | -189.70 | 7.23 | 9.28 | c |
| BHF2 | BHF2 | -176.00 | 4.78 | 3.45 | i |
| BHF2 | Difluoroborane (1) | -175.40 | 4.18 | 2.85 | g |
| CF2 | Difluoromethylene | -45.00 | -24.58 | -18.03 | aaa |
| CHF2 | Difluoromethyl, cation | 142.40 | 6.58 | 4.45 | uu |
| CH2F2 | Difluoromethane, cation | 185.20 | -7.51 | -12.14 | uu |
| CH2F2 | Difluoromethane | -108.13 | 10.05 | 3.39 | o |
| BCH3F2 | Difluoromethylborane | -199.00 | 9.81 | 8.20 | h |
| C2F2 | Difluoroacetylene | 5.00 | -10.73 | -14.18 | e |
| C2H2F2 | gem-Difluoroethylene | -80.50 | 6.92 | 3.87 | o |
| C2H3F2 | CH3CF2, cation | 107.00 | 7.56 | 5.36 | xx |
| C2H4F2 | 1,1-Difluoroethane | -118.80 | 5.54 | 1.74 | o |
| BC2H3F2 | F2BCHCH2 | -171.00 | 4.59 | 5.10 | h |
| C6H4F2 | 1,2-Difluorobenzene | -67.65 | -0.86 | -0.65 | g |
| C6H4F2 | 1,3-Difluorobenzene | -73.90 | 2.43 | 1.44 | z |
| C6H4F2 | 1,4-Difluorobenzene | -73.30 | 2.40 | 2.00 | z |
| NF2 | NF2. | 10.10 | 7.97 | 9.19 | e |
| NF2 | Difluoro nitrogen, anion | -29.50 | 13.00 | 16.33 | bbb |
| C4NH9F2 | t-Butyldifluoroamine | -46.00 | 10.10 | 8.32 | g |
| C7NH7F2 | N,N'-Difluorobenzylamine | 1.79 | 8.37 | 7.28 | g |
| N2F2 | cis-Difluorodiazene | 16.40 | 6.78 | 10.45 | e |
| N2F2 | trans-Difluorodiazene | 19.40 | 14.18 | 16.34 | e |
| OF2 | Difluorine oxide | 5.90 | -2.41 | -1.64 | e |
| Be2OF2 | Be(OF)2 | -287.90 | 12.77 | -0.11 | e |
| BOF2 | F2BO | -200.00 | 0.81 | 8.71 | ccc |
| BHOF2 | Difluorohydroxyborane (1) | -259.00 | 0.41 | 0.29 | g |
| BHOF2 | F2BOH | -260.70 | 2.11 | 1.99 | h |
| COF2 | Carbonyl fluoride | -152.70 | 13.86 | 13.01 | o |
| B3HO3F2 | B3O3HF2 | -475.80 | 0.36 | -1.83 | h |
| Li3F3 | Lithium fluoride, trimer | -362.62 | 11.33 | 29.07 | g |
| LiBeF3 | Lithium trifluoroberyllate | -332.30 | 8.71 | 19.55 | c |
| BF3 | Boron trifluoride | -271.60 | 0.28 | 1.70 | h |
| CF3 | Trifluoromethyl, cation | 99.30 | 7.41 | 2.60 | uu |
| CF3 | Trifluoromethyl | -112.40 | -11.36 | -13.45 | e |
| CF3 | Trifluoromethyl, anion | -163.40 | -26.24 | -25.99 | bbb |
| CHF3 | Trifluoromethane, cation | 151.90 | -1.92 | -7.00 | uu |
| CHF3 | Trifluoromethane | -166.30 | 9.16 | 3.63 | o |
| C2HF3 | Trifluoroethylene | -117.30 | -4.65 | -7.71 | o |
| C2H2F3 | CF3CH2, cation | 114.00 | -0.43 | -1.70 | xx |
| C2H2F3 | CH2F.CF2, cation | 81.00 | 9.09 | 3.43 | xx |
| C2H2F3 | CF3CH2. | -123.60 | -10.00 | -14.08 | ddd |
| C2H3F3 | 1,1,1-Trifluoroethane | -178.90 | 4.15 | 2.30 | g |
| C7H5F3 | (Trifluoromethyl)-benzene | -138.87 | 1.37 | -0.44 | g |
| C7H5F3 | Trifluoromethylbenzene | -143.20 | 5.75 | 3.95 | o |
| NF3 | Nitrogen trifluoride | -31.60 | 3.43 | 2.37 | e |
| C2NF3 | Trifluoroacetonitrile | -118.40 | 0.03 | -2.47 | e |
| C2NF3 | Trifluoromethylisocyanide | -99.70 | -12.10 | -7.59 | g |
| BC3NH9F3 | Trimethyamine-Boron trifluoride | -304.40 | 3.07 | -0.20 | c |
| BC2H6OF3 | (CH3)2O-BF3 | -328.20 | 10.85 | 11.87 | h |
| BC4H10OF3 | (CH3CH2)2O-BF3 | -343.80 | -4.51 | -6.60 | c |
| NOF3 | F3NO | -39.00 | 9.10 | -3.16 | e |
| C2HO2F3 | Trifluoroacetic acid | -243.00 | 1.75 | 3.94 | g |
| B3O3F3 | B3O3F3 | -567.70 | -1.89 | -1.76 | h |
| BeF4 | Be(II)F4(2-) (KIPPEE) | -311.50 | -24.22 | -8.87 | i |
| BF4 | Fluoroboric acid anion | -405.80 | -15.07 | -16.63 | i |
| B2F4 | Tetrafluorodiborane | -344.00 | -4.33 | 3.31 | h |
| CF4 | Carbon tetrafluoride | -223.30 | 7.36 | 4.21 | o |
| C2F4 | Tetrafluoroethylene | -157.90 | -8.56 | -11.23 | o |
| C6H2F4 | 1,2,4,5-Tetrafluorobenzene | -154.60 | -2.23 | -3.19 | g |
| C7H4F4 | 1-Fluoro-3-(trifluoro-methyl)benzene | -189.35 | 6.01 | 3.43 | g |
| N2F4 | Tetrafluorohydrazine | -2.00 | -5.86 | -5.02 | e |
| C6N2H10F4 | N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine | -41.60 | 7.09 | 3.14 | g |
| C6N2H12F4 | N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane | -52.80 | 4.97 | 3.46 | g |
| C7N2H14F4 | 1,1-Bis(difluoroamine)heptane | -52.80 | 1.67 | 0.85 | g |
| COF4 | Perfluoromethanol | -182.80 | 5.37 | 2.04 | g |
| CO2F4 | Bis(fluoroxy)perfluoromethane | -134.90 | -2.42 | -5.27 | g |
| C6HF5 | Pentafluorobenzene | -192.50 | -4.41 | -5.43 | o |
| C7H3F5 | 2,3,4,5,6-Pentafluorotoluene | -201.60 | -4.03 | -4.38 | g |
| CNF5 | Pentafluoromethylamine | -169.00 | 9.02 | 6.90 | g |
| CN3F5 | Pentafluoroguanidine | 22.87 | -3.95 | -6.96 | g |
| C6HOF5 | Pentafluorophenol | -228.80 | -7.01 | -6.08 | g |
| C2F6 | Hexafluoroethane | -321.20 | 9.32 | 6.85 | e |
| C4F6 | Perfluorobutadiene | -253.40 | 9.91 | 7.14 | g |
| C6F6 | Hexafluorobenzene | -242.50 | 6.26 | 5.43 | g |
| CN2F6 | Hexafluorodimethylamine | -108.83 | 3.28 | 1.49 | g |
| C2OF6 | Dimethyl perfluoroether | -368.95 | 2.79 | -4.93 | eee |
| C3OF6 | Perfluoroacetone | -342.60 | 5.49 | 6.55 | fff |
| C7H6O4F6 | Hexafluoropentanedioic acid, dimethyl ester | -460.47 | 0.92 | 5.34 | g |
| CN3F7 | Heptafluoromethane triamine | -47.83 | -5.18 | -6.80 | g |
| C3F8 | Perfluoropropane | -426.15 | 15.88 | 13.77 | eee |
| C4F8 | Perfluorobut-2-ene | -389.90 | 5.52 | 1.03 | g |
| C4F8 | Perfluorocyclobutane | -369.50 | -5.85 | -10.77 | o |
| C7F8 | Octafluorotoluene | -356.80 | 5.37 | 3.50 | g |
| CN4F8 | Octafluoromethanetetramine | 0.37 | -3.56 | -6.02 | g |
| C3O2F8 | Perfluorodimethoxymethane | -520.60 | 4.03 | -6.42 | eee |
| C4F10 | n-Perfluorobutane | -515.30 | 6.45 | 5.41 | g |
| C6F10 | Decafluorocyclohexene | -461.90 | -1.79 | -4.23 | g |
| C5NF11 | Undecafluoropiperidine | -478.90 | -2.53 | -3.20 | g |
| C2N5F11 | Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl | -84.40 | -7.16 | -8.02 | g |
| C6F12 | Dodecafluorocyclohexane | -590.50 | 1.65 | 2.11 | g |
| C6OF14 | Bis-(n-perfluoropropyl ether) | -769.30 | 7.26 | 7.84 | g |
| C6NF15 | Perfluorotriethylamine | -750.10 | 2.46 | 6.63 | g |
| C7F16 | Perfluoroheptane | -809.13 | 5.40 | 9.45 | g |
| C9F16 | cis-Perfluorobicyclo[4,3,0]nonane | -767.73 | -7.52 | -4.34 | g |
| C9F16 | trans-Perfluorobicyclo[4,3,0]nonane | -768.88 | -6.32 | -3.62 | g |
| C9F18 | Perfluoro 3-ethyl 2,4 dimethyl pent-2-en | -897.06 | -4.00 | -1.47 | g |
| C10F18 | Perfluoro cis decalin | -866.18 | -7.34 | -1.04 | g |
| C8OF18 | Perfluoro-di(n-butyl) ether | -951.05 | -8.31 | -5.95 | g |
| C10F22 | Perfluoro-2,7-dimethyloctane | -1108.80 | 0.77 | 9.43 | g |
| C12NF27 | Perfluorotributylamine | -1334.50 | -2.68 | 10.17 | g |
| Ne | Neon, atom | 0.00 | 0.00 | 0.00 | a |
| Na | Sodium, cation | 144.36 | 15.40 | -14.08 | g |
| Na | Sodium, 2P(u) - 3s(0)3p(1) | 48.50 | -0.43 | 0.02 | g |
| Na | Sodium, atom | 25.65 | 0.00 | 0.00 | a |
| Na | Sodium, anion | 13.10 | 6.70 | -11.18 | ggg |
| NaH | Sodium hydride | 29.70 | 14.11 | 8.24 | g |
| NaLi | Sodium lithium | 33.95 | 0.16 | -2.05 | c |
| NaCN | Sodium cyanide | 22.53 | 1.39 | 5.38 | g |
| NaO | Sodium oxide | 20.00 | 7.28 | 14.03 | g |
| NaHO | Sodium hydroxide | -43.70 | -0.89 | -3.28 | g |
| NaLiO | Lithium sodium oxide | -25.00 | -1.09 | -8.84 | g |
| NaH3O2 | NaOH.H2O | -96.10 | -13.70 | -8.97 | i |
| NaH4O2 | Na(+)(H2O)2 | -1.40 | 5.87 | -0.82 | i |
| NaBO2 | NaBO2 | -153.40 | 11.58 | 0.10 | hhh |
| NaH5O3 | NaOH.(H2O)2 | -171.10 | -17.59 | -5.37 | i |
| NaH6O3 | Na(+)(H2O)3 | -68.90 | 1.70 | 3.61 | i |
| NaH8O4 | Na(+)(H2O)4 | -132.00 | -4.24 | 5.21 | i |
| NaCH5O5 | NaHCO3.(H2O)2 | -290.40 | -29.56 | -10.15 | i |
| NaNH4O5 | NaNO3.(H2O)2 | -194.00 | -19.98 | -7.99 | i |
| NaH12O6 | Na(+)(H2O)6 | -251.80 | -66.78 | 2.86 | i |
| NaF | Sodium fluoride | -69.60 | 1.96 | 5.59 | c |
| Na2 | Sodium dimer, cation | 147.61 | -3.03 | 4.08 | c |
| Na2 | Sodium, dimer | 33.95 | -29.35 | -6.50 | c |
| Na2C2N2 | Sodium cyanide, dimer | -2.10 | -4.42 | 0.57 | g |
| Na2O | Disodium oxide | -8.60 | -5.22 | 11.14 | iii |
| Na2H2O2 | Sodium hydroxide, dimer | -145.20 | 2.22 | 1.09 | g |
| Na2F | Disodium fluoride, cation | 15.20 | 14.68 | -4.61 | jjj |
| Na2F2 | Sodium fluoride, dimer | -202.34 | 8.67 | 2.92 | g |
| Mg | Magnesium, dication | 561.30 | -13.51 | -18.20 | g |
| Mg | Magnesium, cation | 211.33 | -6.19 | -4.32 | g |
| Mg | Magnesium, 1P(u) 3s(1)3p(1) | 100.21 | 34.57 | -1.34 | g |
| Mg | Magnesium, atom | 35.00 | -7.45 | -6.50 | a |
| MgH | Magnesium hydride (MgH) | 40.50 | 41.77 | 10.35 | e |
| MgH2 | Magnesium hydride (MgH2) | 37.50 | 0.27 | 9.38 | kkk |
| MgCH4 | Methyl magnesium hydride | 28.40 | -16.36 | -2.64 | kkk |
| MgC2H2 | MgH(CCH) | 80.30 | -3.54 | 7.35 | kkk |
| MgC2H4 | MgH(CH=CH2) | 57.60 | -18.83 | -9.43 | kkk |
| MgC2H6 | Dimethylmagnesium | 15.30 | -23.66 | -11.15 | kkk |
| MgC4H10 | Mg(II)C2 (GIMNIZ) | 8.20 | -25.16 | -17.75 | i |
| MgC10H10 | Dicyclopentadienyl magnesium | 32.60 | 26.00 | 28.80 | o |
| MgNH3 | Amino magnesium hydride | 14.80 | 32.62 | 14.61 | kkk |
| MgCNH | Magnesium hydride cyanide | 51.40 | -11.04 | 5.73 | kkk |
| MgN2H4 | Diamino magnesium | -6.20 | 85.53 | 28.78 | kkk |
| MgC2N2 | Magnesium cyanide | 60.50 | -3.19 | 8.92 | kkk |
| MgC8N2H22 | Mg(II)C2N2 (MEENMG) | -16.60 | -5.20 | 0.38 | i |
| MgC15N4H35 | Mg(II)N4C(+) (FIZREM) | 78.50 | 20.54 | -22.49 | i |
| MgC12N6H18 | Mg(II)N6(2+) (DOTZIV) | 339.70 | 70.73 | -5.08 | i |
| MgO | Magnesium oxide | 34.00 | -3.24 | 13.93 | i |
| MgHO | Magnesium hydroxide | -22.00 | 1.62 | -9.21 | lll |
| MgH2O | Magnesium hydride hydroxide | -43.50 | -12.75 | -6.05 | kkk |
| MgCNHO | Magnesium cyanide hydroxide | -30.80 | -3.40 | 1.36 | kkk |
| MgH2O2 | Magnesium di-hydroxide | -113.80 | 1.49 | -0.20 | i |
| MgC10H22O2 | Mg(II)C2O2 (DOBXIB) | -101.30 | -23.53 | -18.17 | i |
| MgC18H26O2 | Mg(II)(Cp)CO2 (HUXSAU) | -63.90 | -20.34 | -12.28 | i |
| MgH8O4 | Mg(II)O4(2+) (INSMGC) | 104.20 | 4.71 | 9.69 | i |
| MgC10H14O4 | Magnesium di-acetylacetonate | -273.20 | -0.32 | -1.00 | mmm |
| MgC16N5H11O4 | MgN3O2 | -127.90 | 67.15 | 17.10 | i |
| MgH10O6 | Mg(OH)2.4(H2O) | -384.30 | -23.45 | -7.74 | i |
| MgH11O6 | Mg(II)(H2O)5.OH | -258.70 | -20.20 | -4.05 | i |
| MgH12O6 | Mg(++)(H2O)6 | -52.30 | -0.50 | 8.25 | i |
| MgC10H18O6 | Mg(II)O6 (DACAMG) | -388.30 | -40.50 | -9.14 | i |
| MgC4H14O8 | Mg(II)O6 (FELGUY) | -527.70 | -51.95 | 1.32 | i |
| MgC10N2H12O8 | Magnesium EDTA (=) | -467.80 | 26.75 | -16.47 | i |
| MgC12H9O9 | Mg(II)O6(-) (GAPSEV) | -475.40 | -1.38 | 9.77 | i |
| MgC10N4H10O10 | Mg(II)O6 (DAVGAI) | -519.90 | -0.87 | 3.86 | i |
| MgC8H14O12 | Mg(II)O6 (BESXON) | -651.10 | -47.91 | -3.10 | i |
| MgF | Magnesium fluoride | -56.60 | 55.32 | 13.78 | e |
| MgHF | Magnesium hydride fluoride | -70.30 | -2.95 | 10.50 | kkk |
| MgCH3F | Methyl magnesium fluoride | -74.60 | -9.19 | -1.71 | kkk |
| MgF2 | Magnesium difluoride | -173.00 | 33.51 | 35.86 | c |
| Al | Aluminum, cation | 218.10 | 33.73 | -9.00 | e |
| AlH | Aluminum hydride | 62.00 | -17.73 | 10.26 | e |
| AlC3H9 | Trimethylaluminum | -20.90 | 9.89 | -3.70 | o |
| AlC4H12 | Al(III)C4(-) (CUVMAH) | -56.50 | -25.69 | 1.01 | i |
| AlC6H15 | Triethylaluminum | -39.10 | -2.14 | -5.60 | o |
| AlN | Aluminum nitride | 125.00 | 50.95 | 29.13 | e |
| AlC3NH12 | Al(III)C3N (LINZOX) | -56.70 | 20.56 | 19.13 | i |
| AlC5NH12 | Al(III)C3N (ANTMAL) | -7.10 | -4.36 | -2.82 | i |
| AlO | Aluminum oxide, cation | 237.30 | 19.52 | -9.61 | e |
| AlO | AlO | 16.00 | 13.48 | -9.65 | e |
| AlO | Aluminum oxide, anion | -64.40 | 19.88 | 14.39 | e |
| AlHO | Aluminum hydroxide, cation | 171.00 | 4.10 | 7.14 | i |
| AlHO | Aluminum hydroxide | -43.00 | 4.03 | 4.96 | e |
| AlHO | H-Al=O | -8.00 | -1.56 | 1.69 | e |
| AlHO | Aluminum hydroxide, anion | -55.00 | -41.36 | 30.84 | e |
| AlO2 | Aluminum dioxide | -20.60 | 11.39 | -2.51 | e |
| AlO2 | Aluminum dioxide, anion | -116.00 | -33.22 | -14.76 | e |
| AlHO2 | Aluminum oxide hydroxide | -110.00 | -3.56 | 11.98 | e |
| AlC5H12O2 | Al(III)C3O(-) (AACMAL) | -189.20 | -17.88 | -2.80 | i |
| AlH10O6 | Al(III)(H2O)4(OH)2 | -256.80 | -54.68 | -3.27 | i |
| AlH12O6 | Al(III)(H2O)6 | 319.20 | -33.16 | 13.49 | i |
| AlC10N2H12O8 | Aluminum (III) EDTA | -509.80 | 46.48 | -7.87 | i |
| AlC6O12 | Aluminum trisoxalate | -618.40 | 11.87 | -1.75 | i |
| AlC6HO12 | Aluminum trisoxalato H1 | -691.70 | 20.16 | 7.73 | i |
| AlC6H2O12 | Aluminum trisoxalato H2 | -690.20 | 24.88 | 15.61 | i |
| AlC6H3O12 | Aluminum trisoxalato H3 | -622.10 | 29.09 | 27.31 | i |
| AlF | Aluminum fluoride, cation | 165.40 | 12.55 | -18.50 | e |
| AlF | Aluminum fluoride | -63.50 | 5.20 | -10.82 | e |
| AlOF | Aluminum oxide fluoride | -139.00 | 20.76 | 12.75 | e |
| AlF2 | Aluminum difluoride, cation | 22.00 | 15.67 | -7.90 | e |
| AlF2 | Aluminum difluoride | -166.00 | 7.46 | 13.13 | e |
| AlF2 | Aluminum difluoride, anion | -217.00 | 17.20 | 8.27 | e |
| AlOF2 | Aluminum difluoride oxide, anion | -311.56 | 4.34 | 27.45 | e |
| AlF3 | Aluminum trifluoride | -289.00 | -19.68 | -4.44 | e |
| AlF4 | Aluminum tetrafluoride, anion | -476.00 | -7.98 | 20.43 | e |
| LiAlF4 | Lithium tetrafluoroaluminate | -440.39 | -18.88 | 0.59 | c |
| AlF6 | Al(III)F6(3-) (YAXXAW) | -333.50 | -50.91 | -11.52 | i |
| NaAlF4 | Sodium tetrafluoroaluminate | -446.70 | -13.29 | 2.10 | c |
| Al2O | Dialuminum oxide, cation | 155.90 | 13.05 | 2.23 | e |
| Al2O | Dialuminum oxide | -34.70 | -3.54 | -2.27 | e |
| Al2O2 | Al2O2, cation | 135.60 | -12.81 | -6.81 | e |
| Al2O2 | Aluminum oxide, dimer | -94.30 | -18.78 | 5.43 | e |
| Al2F6 | Aluminum trifluoride, dimer | -629.45 | -18.88 | 1.68 | e |
| Si | Silicon, cation | 261.02 | 9.28 | 12.77 | g |
| Si | Silicon, 1D(g) 3s(2)3p(2) | 17.58 | 1.19 | -8.00 | g |
| Si | Silicon, 1S(g) 3s(2)3p(2) | 43.58 | -43.58 | -28.67 | g |
| Si | Silicon, 3D(u) 3s(1)3p(3) | 138.74 | -46.11 | 10.34 | g |
| Si | Silicon, 5S(u) 3s(1)3p(3) | 95.20 | -22.62 | 6.65 | g |
| Si | Silicon, atom | 108.39 | -28.18 | -3.12 | a |
| SiH | SiH | 86.30 | 7.77 | 7.44 | c |
| SiH3 | Silyl, cation | 234.10 | -7.43 | -29.54 | nnn |
| SiH3 | Silyl | 46.40 | -18.39 | 2.42 | ooo |
| SiH3 | Silyl, anion | 14.00 | -14.53 | -9.59 | nnn |
| SiH4 | Silane | 8.20 | 5.91 | -1.05 | e |
| SiCH5 | Methylsilyl | 30.50 | -21.97 | 0.41 | ooo |
| SiCH6 | Methylsilane | -7.80 | 2.64 | -2.46 | w |
| SiC2H6 | Vinylsilane | -1.90 | 21.34 | 16.17 | c |
| SiC2H7 | Dimethylsilyl | 14.30 | -21.87 | 1.79 | ooo |
| SiC2H8 | Dimethylsilane | -20.00 | -3.94 | -6.41 | w |
| SiC2H8 | Ethylsilane | -15.00 | 5.74 | 1.78 | ppp |
| SiC3H9 | Trimethylsilyl | -0.80 | -20.32 | 4.80 | ooo |
| SiC3H10 | Trimethylsilane | -37.40 | -1.21 | -1.74 | w |
| SiC4H12 | Diethylsilane | -43.60 | 13.98 | 12.81 | qqq |
| SiC4H12 | Tetramethylsilane | -55.70 | 4.83 | 6.70 | rrr |
| SiC5H12 | 1,1-Dimethylsilacyclobutane | -33.70 | 4.18 | 1.32 | w |
| SiC6H16 | Triethylsilane | -39.50 | -8.46 | -6.98 | qqq |
| SiC8H13 | SiC4(-) (FOGMET) | -19.70 | -12.83 | -9.83 | i |
| SiC8H20 | Tetraethylsilane | -64.40 | -0.18 | 4.68 | qqq |
| SiC4NH9 | SiC4 (BAWNUI) | -9.70 | -10.87 | -9.24 | i |
| SiC8NH14 | SiC3N(+) (CASKIQ) | 123.90 | -4.83 | -6.10 | i |
| SiC3H10O | Trimethylsilicon hydroxide | -119.40 | 4.87 | 3.31 | o |
| SiO2 | Silicon dioxide | -73.00 | -30.56 | -7.42 | e |
| SiC2H6O2 | SiH3O (BAHTAF) | -117.90 | -6.07 | 0.41 | i |
| SiH4O4 | Si(OH)4 | -288.80 | -4.23 | -14.49 | i |
| SiC6NH13O4 | SiO4N (BOJLER) | -263.40 | 10.35 | 18.24 | i |
| SiF | Silicon fluoride | 1.70 | -20.56 | -5.87 | c |
| SiH3F | Fluorosilane | -84.50 | -10.00 | -2.79 | sss |
| SiC4H12F | SiMe4F, anion | -147.50 | 15.43 | 4.23 | ttt |
| SiF2 | Silicon difluoride | -141.20 | 18.75 | -6.91 | uuu |
| SiH2F2 | Difluorosilane | -189.00 | -4.67 | 1.77 | uuu |
| SiOF2 | SiOF2 | -231.00 | 4.37 | -0.13 | e |
| SiF3 | Trifluorosilyl | -245.00 | -8.61 | 2.60 | ooo |
| SiHF3 | Trifluorosilane | -287.00 | 2.74 | 1.78 | e |
| SiC7N2H9F3 | SiF3N2 (CEWVEF) | -271.50 | 9.25 | 7.82 | i |
| SiC2H5OF3 | SiF3C (BAZGUF) | -330.50 | 7.25 | 8.14 | i |
| SiF4 | Silicon tetrafluoride | -386.00 | 20.04 | 10.84 | uuu |
| SiF5 | Silicon pentafluoride, anion | -507.10 | -10.86 | -9.54 | ttt |
| SiF6 | SiF6(2-) (JIJKOC) | -525.70 | -10.83 | -2.80 | i |
| Si2H6 | Disilane | 17.10 | 3.33 | -0.36 | vvv |
| Si2C6H18 | Hexamethyldisilane | -85.80 | 9.15 | 12.25 | w |
| Si2C6NH19 | Hexamethyldisilazane | -113.90 | 12.90 | 9.71 | o |
| Si2C6H18O | Hexamethyldisiloxane | -185.80 | 4.72 | 8.23 | o |
| Si2H6O7 | H6Si2O7 | -550.00 | -1.59 | -2.10 | i |
| Si3H8 | Trisilane | 28.90 | -1.32 | -6.35 | c |
| Si5C12H36 | Si(SiMe3)4 (GUFMOJ) | -159.40 | -0.79 | 11.36 | i |
| P | Phosphorus, cation | 317.93 | 13.48 | -18.24 | g |
| P | Phosphorus, atom | 75.57 | 0.00 | 0.00 | a |
| PH | Phosphinidene | 60.60 | 1.78 | -3.50 | e |
| PH2 | Phosphino | 30.10 | 9.40 | 3.24 | e |
| PH3 | Phosphine cation | 231.00 | 1.02 | -19.31 | www |
| PH3 | Phosphine | 1.30 | 3.19 | 2.30 | e |
| PH4 | PH4(+) | 178.00 | -6.98 | -12.24 | www |
| CP | Carbon monophosphide | 107.50 | 19.73 | 25.17 | www |
| CPH | Methinophosphide | 52.70 | 11.84 | 5.64 | www |
| CPH5 | Methylphosphine | -7.00 | -0.75 | 0.40 | xxx |
| C2PH5 | Phosphetethene | 28.40 | -0.19 | -6.92 | www |
| C2PH7 | Dimethylphosphine | -15.00 | -1.32 | -2.80 | xxx |
| C2PH7 | Ethylphosphine | -12.00 | -0.27 | 0.67 | xxx |
| C3PH9 | Trimethylphosphine | -22.50 | 0.65 | -7.76 | o |
| C3PH10 | Protonated trimethylphosphine | 114.00 | -7.15 | -10.80 | www |
| C4PH11 | Diethylphosphine | -25.00 | 2.22 | -0.46 | xxx |
| BC6PH18 | Trimethylborane-Trimethylphosphine | -68.30 | -1.23 | 5.41 | c |
| C18PH15 | Triphenylphosphine | 78.50 | -11.43 | -10.99 | o |
| PN | Phosphorus nitride | 42.80 | 20.08 | 13.29 | www |
| PNH | HPN | 75.30 | 1.48 | 0.87 | www |
| PNH | PNH | 56.60 | -1.64 | -2.56 | www |
| PNH2 | PNH2 (singlet) | 48.10 | 1.14 | 4.52 | www |
| PNH2 | trans-HPNH | 33.70 | 8.41 | 6.71 | www |
| C5PNH14 | (CH3)2P=NEt | -24.60 | 5.28 | -4.67 | www |
| C5PNH14 | Trimethylphosphine-N-ethylimine | -21.10 | -0.20 | -11.61 | o |
| C6PN3H18 | Hexamethylphosphorous triamide | -32.00 | 15.01 | 0.71 | www |
| C12PN3H30 | Tris(diethylamino)phosphine | -54.70 | -0.75 | -12.93 | o |
| PO | Phosphorus oxide | -5.60 | 3.13 | -0.82 | www |
| PHO | HPO | -20.90 | 8.55 | 8.01 | www |
| C3PH9O | Trimethylphosphine oxide | -102.20 | 17.82 | 6.53 | o |
| C18PH15O | Triphenyl phosphine oxide | 13.10 | -4.02 | -4.89 | i |
| PO2 | Phosphorus dioxide | -71.00 | -4.46 | 8.20 | www |
| PO3 | Phosphorus trioxide, anion | -190.00 | -35.87 | -21.70 | yyy |
| PHO3 | HPO3 | -135.00 | -38.44 | -13.24 | yyy |
| CPH5O3 | Methylphosphonic acid | -204.40 | 0.55 | 9.64 | i |
| C2PH7O3 | Ethylphosphonic acid | -210.10 | 4.22 | 11.28 | i |
| C3PH9O3 | Trimethyl phosphite | -168.30 | 0.82 | 11.06 | o |
| C6PH15O3 | Triethyl phosphite | -195.90 | -15.92 | 9.96 | o |
| C8PH19O3 | Di-isopropyl ethylphosphonate | -236.40 | 8.53 | 5.40 | i |
| C9PH21O3 | Tri-isopropyl phosphite | -223.30 | -17.16 | 2.44 | o |
| CPH4O4 | Methyl phosphate anion | -288.70 | -0.41 | 3.97 | i |
| CPH5O4 | Methyl phosphate | -247.30 | -4.28 | 6.10 | i |
| C2PH4O4 | Ethylene phosphate anion | -274.20 | -8.07 | -5.49 | i |
| C2PH5O4 | (C2H4)PO4H | -227.40 | -14.77 | -7.10 | i |
| C2PH5O4 | Ethylene phosphate | -233.20 | -9.38 | -3.19 | i |
| C2PH6O4 | Dimethyl phosphate anion | -285.50 | 2.39 | 4.40 | i |
| C2PH7O4 | Dimethyl hydrogen phosphate | -247.00 | 3.19 | 8.01 | i |
| C3PH8O4 | Methyl ethyl phosphate anion | -292.30 | 0.66 | 2.35 | i |
| C3PH9O4 | Trimethyl phosphate | -242.60 | 5.12 | 4.40 | i |
| C6PH15O4 | Triethyl phosphate | -273.40 | 9.74 | 6.80 | i |
| C12PH27O4 | Tri-n-butyl phosphate | -302.70 | 9.01 | 7.54 | i |
| C18PH15O4 | Triphenyl phosphate | -144.40 | -24.40 | -4.00 | i |
| C3PN3O4 | PO(OCN)3 | -161.80 | -23.96 | -13.77 | zzz |
| C2PH7O5 | (C2H4)(PO4H2)-OH | -286.30 | -11.88 | -15.90 | i |
| C3PH8O5 | (C2H4)(PO4H)-OMe, anion | -328.60 | 8.95 | -3.57 | i |
| PF | Phosphorus monofluoride (triplet) | -12.50 | -11.56 | -10.36 | www |
| POF | FPO | -111.70 | 0.92 | 4.03 | www |
| PF2 | Phosphorus difluoride | -114.40 | -14.12 | -9.55 | www |
| POF2 | OPF2 | -171.10 | -10.81 | -2.32 | www |
| CPH3OF2 | Methylphosphonodifluoride | -233.23 | 9.58 | 7.77 | aaaa |
| PF3 | Phosphorus trifluoride | -229.00 | -8.29 | 0.90 | e |
| BPH3F3 | Phosphorus trifluoride-Borane | -204.10 | -9.80 | 8.83 | c |
| BC3PH9F3 | Trimethylphosphine-Boron trifluoride | -312.60 | 1.62 | -3.90 | c |
| POF3 | Phosphorus oxyfluoride | -289.50 | 0.03 | 2.64 | c |
| PF4 | Phosphorus tetrafluoride | -287.90 | 10.02 | 17.06 | www |
| PF4 | Phosphorus tetrafluoride, anion | -325.00 | -35.27 | -9.28 | www |
| PF5 | Phosphorus pentafluoride | -381.10 | 13.33 | 1.49 | e |
| PF6 | Phosphorus hexafluoride, anion | -522.00 | 17.81 | -3.84 | ttt |
| P2 | Phosphorus, dimer | 35.40 | -46.42 | 2.74 | www |
| P2H4 | P2H4 | 5.00 | -6.58 | -11.49 | c |
| P2H4O7 | Pyrophosphoric acid | -440.60 | -26.67 | 2.98 | i |
| CP3H6O10 | Methyl triphosphate anion | -724.70 | 13.24 | 13.71 | i |
| CP3H7O10 | Methyl triphosphate | -637.30 | -14.46 | 4.08 | i |
| P4 | Phosphorus, tetramer | 14.10 | 5.19 | 5.65 | www |
| P4O6 | Phosphorus trioxide | -375.50 | -24.01 | -3.04 | bbbb |
| P4O10 | Phosphorus pentoxide | -694.10 | 49.17 | 41.88 | g |
| S | Sulfur, cation | 305.30 | -24.70 | -18.93 | g |
| S | Sulfur, atom | 66.40 | 0.00 | 0.00 | a |
| S | Sulfur, anion | 16.77 | -11.58 | -11.91 | e |
| HS | Hydrogen sulfide (HS) | 33.30 | -0.97 | -0.94 | e |
| HS | Hydrogen sulfide, anion | -17.10 | -12.98 | -10.77 | e |
| H2S | Hydrogen sulfide (H2S) | -4.90 | 1.39 | 3.21 | e |
| BS | Boron sulfide | 58.10 | 17.70 | 7.80 | cccc |
| CS | Carbon sulfide | 67.00 | 15.54 | 23.00 | e |
| CH2S | Thioformaldehyde | 24.30 | 9.61 | 13.29 | dddd |
| CH3S | Methanethio radical | 34.20 | -8.11 | -7.43 | www |
| CH4S | Thiomethanol | -5.40 | 0.21 | 2.04 | o |
| C2H3S | C2H3S | 53.00 | -8.70 | -8.52 | www |
| C2H4S | Thiirane | 19.70 | 3.94 | 5.36 | o |
| C2H6S | Dimethyl thioether | -8.90 | 1.54 | 3.68 | o |
| C2H6S | Thioethanol | -11.00 | 0.26 | 0.78 | o |
| BC2H9S | (CH3)2S-BH3 | -10.60 | -10.58 | -6.24 | c |
| C3H6S | Thietane | 4.40 | 1.41 | 0.35 | g |
| C3H8S | 1-Propanthiol | -16.20 | 0.42 | 0.93 | o |
| C3H8S | Isopropanthiol | -18.10 | 0.03 | -1.26 | e |
| C3H8S | Methylethylthioether | -14.20 | 1.35 | 2.34 | eeee |
| C4H4S | Thiophene | 27.60 | 2.04 | 3.00 | o |
| C4H6S | 2,3-Dihydrothiophene | 21.80 | -9.33 | -10.26 | ffff |
| C4H6S | 2,5-Dihydrothiophene | 20.90 | -7.62 | -9.64 | ffff |
| C4H8S | cis Dimethylthiirane | 2.70 | 4.91 | 3.87 | eeee |
| C4H8S | Tetrahydrothiophene | -8.10 | -2.16 | -4.15 | o |
| C4H8S | trans dimethylthiirane | 0.90 | 5.69 | 4.69 | eeee |
| C4H10S | Butanethiol | -21.10 | 0.29 | 0.87 | e |
| C4H10S | Diethyl thioether | -19.89 | 0.11 | 0.65 | o |
| C4H10S | Methylpropylthioether | -19.50 | 1.65 | 2.62 | eeee |
| BC4H13S | (CH3CH2)2S-BH3 | -30.50 | -2.35 | 1.82 | c |
| C5H10S | Cyclopentanthiol | -11.40 | -4.93 | -7.49 | gggg |
| C5H10S | Thiacyclohexane | -15.12 | -0.79 | -2.71 | o |
| C6H6S | Thiophenol | 26.90 | -3.80 | -2.84 | o |
| C6H12S | Cyclohexanethiol | -22.96 | -0.68 | -3.40 | w |
| C6H14S | 2,3-Dimethyl-2-butanethiol | -35.34 | 2.09 | -1.45 | g |
| C6H14S | 2-Methyl-2-pentanethiol | -35.37 | 0.72 | -2.44 | g |
| C6H14S | Butyl ethyl sulfide | -30.30 | 1.92 | 1.78 | g |
| C6H14S | Methyl pentyl sulfide | -29.10 | 1.16 | 2.24 | g |
| C7H8S | Methyl phenyl sulfide | 23.25 | -2.10 | -0.39 | g |
| C7H8S | Toluenethiol | 23.60 | -3.33 | -2.71 | o |
| C7H14S | 3(tert-Butyl)-1-propene | -11.10 | -0.13 | -3.72 | g |
| C7H16S | 1-Heptanethiol | -35.73 | -0.30 | 0.51 | g |
| C8H10S | Benzyl methyl sulfide | 19.00 | -0.98 | 0.06 | g |
| C8H10S | Ethyl phenyl sulfide | 18.40 | -2.68 | -2.28 | g |
| C8H18S | Di-tert-butyl sulfide | -45.05 | -1.15 | -8.10 | g |
| C8H18S | Diisobutyl sulfide | -42.90 | 3.81 | 2.79 | g |
| C12H10S | Diphenyl sulfide | 55.30 | -1.10 | -1.28 | www |
| CNHS | Hydrogen isothiocyanate | 30.00 | 1.99 | 6.17 | e |
| C2NH3S | Methyl isothiocyanate | 27.10 | 3.98 | 7.64 | nn |
| C2NH3S | Methyl thiocyanate | 38.33 | -9.45 | -3.63 | nn |
| C2NH5S | Ethanethioamide | 2.30 | 3.84 | 0.14 | g |
| C4NH5S | 4-Methylthiazole | 26.71 | 2.76 | 2.89 | g |
| C7NH5S | Benzothiazole | 48.80 | 2.76 | 3.16 | g |
| C7NH8S | Benzenecarbothioamide | 35.33 | -0.91 | -2.68 | g |
| C9NH11S | N,N-(Dimethyl)thiobenzamide | 32.53 | 6.42 | 3.76 | g |
| C12NH9S | Phenothiazine | 66.49 | -13.39 | -15.51 | g |
| CN2H4S | Thiourea | 5.50 | 3.00 | 0.01 | hhhh |
| C5N2H12S | Tetramethylthiourea | 5.47 | 9.08 | 5.17 | g |
| C10N5H19S | 4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri | 1.60 | 3.63 | 10.56 | g |
| SO | Sulfur monoxide (triplet) | 1.20 | -0.87 | -6.28 | e |
| HSO | HOS | 5.00 | -11.72 | -16.47 | www |
| CSO | Carbon oxysulfide | -33.85 | 9.23 | 8.18 | o |
| C2H2SO | Ethyne sulfenic acid | 24.40 | -0.57 | -0.02 | g |
| C2H4SO | Thiolacetic acid | -43.50 | -2.64 | -4.71 | ll |
| C2H6SO | Dimethyl sulfoxide | -36.09 | -1.49 | 3.35 | o |
| C4H8SO | S-Ethylthioacetate | -54.50 | 0.13 | -2.84 | www |
| C4H10SO | Diethyl sulfoxide | -49.10 | 1.95 | 6.14 | o |
| C6H6SO | Benzenesulfenic acid | -8.10 | -0.67 | -1.92 | g |
| C6H14SO | Dipropyl sulfoxide | -60.90 | 5.00 | 8.65 | g |
| C12H8SO | Phenoxathiin | 30.07 | -11.94 | -11.26 | g |
| C12H10SO | Diphenyl sulfoxide | 25.60 | -2.04 | 4.48 | g |
| C13H8SO | Thioxanthone | 22.50 | -4.06 | -3.48 | g |
| C8N2H20SO | Bis-diethylamine sulfoxide | -66.20 | 6.01 | 11.07 | iiii |
| SO2 | Sulfur dioxide | -71.00 | 5.80 | 8.10 | e |
| H2SO2 | S(OH)2 | -67.00 | 6.79 | 5.05 | www |
| C2H6SO2 | Dimethyl sulfone | -89.10 | -2.65 | -5.06 | g |
| C3H8SO2 | Methylethyl sulfone | -97.60 | 2.36 | 0.41 | o |
| C4H6SO2 | 2,5-Dihydrothiophene sulfone | -61.10 | -7.13 | -11.22 | g |
| C4H6SO2 | Divinyl sulfone | -36.00 | -7.18 | -6.20 | o |
| C4H10SO2 | Diethyl sulfone | -102.50 | 3.78 | 2.33 | o |
| C4H10SO2 | Methyl-i-propyl sulfone | -103.60 | 3.04 | 1.25 | g |
| C5H12SO2 | Methyl n-butyl sulfone | -109.87 | 4.49 | 2.59 | g |
| C5H12SO2 | Methyl-t-butyl sulfone | -113.10 | 6.41 | 4.22 | g |
| C6H14SO2 | Di-n-propyl sulfone | -111.92 | 3.33 | 1.47 | g |
| C6H14SO2 | Ethyl-t-butyl sulfone | -117.44 | 7.02 | 5.36 | g |
| C7H16SO2 | Diethoxy ethylthiomethane | -104.40 | 1.90 | -3.86 | g |
| C8H10SO2 | Benzyl methyl sulfone | -65.00 | 1.32 | -0.58 | g |
| C8H10SO2 | p-Tolyl methyl sulfone | -65.27 | -4.30 | -6.01 | g |
| C8H18SO2 | Di-i-butyl sulfone | -128.00 | 10.54 | 9.33 | g |
| C8H18SO2 | Di-n-butyl sulfone | -122.20 | 3.14 | 1.82 | g |
| C8H18SO2 | Di-tert-butyl sulfone | -130.60 | 10.66 | 8.58 | g |
| C8H18SO2 | Diisobutyl sulfone | -128.02 | 8.08 | 3.91 | g |
| C10H12SO2 | (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene | -49.90 | -6.50 | -7.47 | g |
| C10H12SO2 | 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene | -47.00 | -8.22 | -7.24 | g |
| C11H14SO2 | 2-Butenyl p-tolyl sulfone | -57.50 | -3.26 | -4.20 | g |
| C11H14SO2 | 2-Methyl-2-propenyl p-tolyl sulfone | -57.70 | -3.42 | -5.72 | g |
| C11H14SO2 | 3-Butenyl p-tolyl sulfone | -54.00 | -1.51 | -2.84 | g |
| C12H10SO2 | Diphenyl sulfone | -28.38 | 2.01 | 2.97 | g |
| C3NH7SO2 | Cysteine | -86.10 | -10.47 | -5.02 | i |
| C5NH11SO2 | Methionine | -98.83 | 0.86 | -0.18 | g |
| SO3 | Sulfur trioxide | -94.60 | -6.85 | 0.98 | e |
| HSO3 | HOSO2(-) | -166.00 | 6.51 | 8.03 | g |
| H2SO3 | H2SO3 | -127.00 | -6.00 | 0.30 | www |
| C2H6SO3 | Dimethyl sulfite | -115.50 | -4.22 | -8.88 | g |
| C3H8SO3 | (CH3O)(C2H5O)SO | -125.20 | -2.97 | -7.41 | www |
| C4H10SO3 | Diethyl sulfite | -131.90 | -4.44 | -7.97 | g |
| C6H14SO3 | Dipropyl sulfite | -140.50 | -6.63 | -9.23 | g |
| C8H18SO3 | Di-n-butyl sulfite | -149.40 | -6.01 | -8.29 | g |
| LiC10NH18SO3 | Li(I)O3N (FOBHEJ) | -163.20 | 3.68 | 1.27 | i |
| H2SO4 | Sulfuric acid | -175.70 | -2.17 | 7.68 | e |
| LiSO4 | Lithium sulfate anion | -247.30 | 7.48 | 9.65 | g |
| Li2SO4 | Lithium sulfate | -248.80 | -0.37 | 10.60 | e |
| C2H6SO4 | Dimethyl sulfate | -164.20 | 0.95 | -1.08 | g |
| C3H9SO4 | (CH3O)3SO | -164.10 | 14.79 | 1.86 | www |
| C4H10SO4 | Diethyl sulfate | -180.70 | 1.22 | -0.68 | g |
| C6H14SO4 | Dipropyl sulfate | -189.30 | 0.06 | -1.61 | g |
| C8H18SO4 | Di-n-butyl sulfate | -198.10 | -2.72 | -0.97 | g |
| LiC9NH16SO4 | Li(I)O4N (BARVOF) | -178.70 | -6.51 | -6.54 | i |
| LiC13NH24SO4 | Li(I)O4N (BARVIZ) | -214.70 | -0.64 | -5.99 | i |
| LiH5SO6 | LiHSO4.2H2O (corrected for PW91D error in H2SO4 | -335.70 | -23.98 | -2.90 | i |
| SF | Sulfur fluoride | -4.10 | 1.67 | -2.57 | e |
| SO2F | SO2F | -87.20 | -20.15 | -17.40 | www |
| HSO3F | Fluorosulfonic acid (HOSO2F) | -180.00 | -1.18 | 6.03 | www |
| SF2 | Sulfur difluoride | -70.90 | 2.02 | -3.15 | e |
| SOF2 | Thionyl fluoride | -130.00 | 2.25 | 2.95 | e |
| SO2F2 | Sulfuryl fluoride | -181.30 | -0.44 | 3.79 | e |
| SF3 | Sulfur trifluoride | -120.20 | 4.88 | -10.18 | www |
| SOF3 | SOF3 | -137.20 | -28.06 | -31.57 | www |
| C4H5SOF3 | S-Ethyl trifluorothioacetic acid | -194.90 | -0.94 | -5.12 | g |
| SF4 | Sulfur tetrafluoride | -182.40 | 2.78 | -7.37 | e |
| SOF4 | Sulfur oxide tetrafluoride | -207.00 | -20.83 | -25.57 | hhhh |
| SF5 | Sulfur pentafluoride | -217.10 | 8.99 | -6.20 | e |
| SF5 | Sulfur pentafluoride, anion | -291.00 | 7.08 | -8.86 | ttt |
| HSOF5 | SF5OH | -289.90 | -3.84 | -13.36 | www |
| SF6 | Sulfur hexafluoride | -291.40 | 0.02 | -10.40 | e |
| NaSO4 | Sodium sulfate, anion | -230.80 | -2.53 | -2.01 | g |
| Na2SO4 | Sodium sulfate | -247.00 | 7.36 | -0.10 | e |
| MgS | Magnesium sulfide | 42.40 | -11.97 | -12.30 | i |
| MgH2S | Magnesium hydride hydrosulfide | 5.00 | -14.02 | 8.78 | kkk |
| MgH2SO | Magnesium hydrosulfide hydroxide | -76.20 | -8.40 | -2.34 | kkk |
| AlS | Aluminum sulfide | 57.10 | 7.31 | -9.07 | cccc |
| SiC9H21SO3 | SiC3S(-) (ITIBOC) | -317.90 | 19.27 | 11.91 | i |
| PS | Phosphorus monosulfide | 42.20 | 6.69 | -39.54 | www |
| S2 | Sulfur dimer | 30.80 | 1.25 | 6.32 | e |
| HS2 | HS2 | 22.10 | -1.59 | -8.36 | www |
| H2S2 | Hydrogen disulfide | 3.71 | -1.52 | -2.01 | nn |
| BS2 | BS2 | 28.90 | 2.80 | 4.92 | c |
| B2S2 | S-B-B-S | 36.10 | 3.28 | 5.70 | c |
| CS2 | Carbon disulfide | 28.00 | 11.55 | 20.09 | e |
| CH4S2 | CH3SSH | -0.90 | -1.42 | -1.15 | dddd |
| C2H6S2 | (CH3)2S=S | 4.00 | -1.18 | -1.30 | www |
| C2H6S2 | 1,2-Ethanedithiol | -2.30 | -0.28 | -1.49 | www |
| C2H6S2 | 2,3-Dithiabutane | -5.60 | -0.99 | 0.10 | o |
| C2H6S2 | CH3SCH2SH | 0.10 | -0.83 | 2.58 | dddd |
| C2H6S2 | Ethanedithiol-1,2 | -2.20 | -0.38 | -1.58 | e |
| C3H8S2 | Propane-1,3-dithiol | -7.00 | -0.54 | -1.61 | gggg |
| C4H10S2 | (C2H5S)2 | -17.80 | 0.04 | -1.42 | jjjj |
| C4H10S2 | 1,4-Butanedithiol | -12.00 | -0.99 | -2.12 | www |
| C6H14S2 | 3,6-Dithiaoctane | -19.83 | 1.75 | -1.10 | g |
| C6H14S2 | Dipropyl disulfide | -28.04 | 0.34 | -1.04 | g |
| C6H14S2 | Ethyl tert-butyl disulfide | -32.80 | -0.08 | -4.66 | g |
| C7H16S2 | Isopropyl tert-butyl disulfide | -39.90 | -0.26 | -6.20 | g |
| C8H18S2 | Di-tert-butyl disulfide | -47.80 | 0.32 | -7.22 | g |
| C8H18S2 | Dibutyldisulfide | -37.85 | 0.03 | -1.23 | g |
| C12H10S2 | Diphenyl disulfide | 58.20 | -8.42 | -7.84 | www |
| C7NH15S2 | Diisopropyldithiocarbamic acid | -4.28 | 5.08 | -0.95 | g |
| C7NH15S2 | Dipropyldithiocarbamic acid | -3.63 | -2.45 | -4.96 | g |
| C2N2S2 | S2(CN)2 | 82.30 | -11.07 | -3.59 | o |
| C2N2S2 | Thiocyanogen | 82.30 | -4.91 | 5.82 | g |
| C8N2H20S2 | Bis-diethylamino disulfide | -16.80 | -5.44 | -8.80 | iiii |
| C3H4S2O | 1,3-Dithiolan-2-one | -30.10 | 0.23 | -4.33 | www |
| LiC21NH26S2O2 | Li(I)O2S2 (YUBVUM) | -78.70 | -0.89 | -15.29 | i |
| C6N2H12S2O3 | CYS-CYS | -122.30 | -16.23 | -13.63 | i |
| C12H10S2O4 | Diphenyl disulfone | -115.04 | 35.62 | 43.55 | g |
| S2F2 | FSSF | -68.40 | -2.21 | -10.69 | hhhh |
| S2F2 | SSF2 | -95.94 | 27.06 | 20.39 | e |
| MgH2S2 | Magnesium di-hydrosulfide | -26.50 | -16.64 | 1.52 | kkk |
| MgH12S2O4 | Mg(II)(H2O)4(H2S)2 | 69.00 | -25.77 | -9.36 | i |
| MgC10N2H12S2O4 | Mg(II)S2O4 (KIWSEO) | -156.90 | 10.77 | 10.40 | i |
| MgC20N2H22S2O2 | Mg(II)S2N2O2 (EHUFUI) | -447.30 | 13.47 | 1.08 | i |
| SiC8H10S2 | SiC2S2 (GUMZUJ) | -20.80 | -4.13 | -1.95 | i |
| SiC17NH17S2O4 | SiO2S2N (EBUPIA) | -175.60 | -24.21 | -25.09 | i |
| Si2C4H12S2 | Si2C4S2 (CADLOI) | -111.80 | 11.51 | 6.66 | i |
| S3 | Sulfur, trimer (open chain) | 33.90 | -1.85 | -3.60 | www |
| HS3 | HS3 | 25.30 | -1.32 | 1.03 | www |
| HS3 | Hydrogen trisulfide | 7.30 | 15.25 | 6.65 | www |
| C2H6S3 | 2,3,4-Trithiapentane | -3.00 | -3.50 | -2.26 | www |
| C3H2S3 | 1,3-Dithiol-2-thione | 60.50 | -10.18 | -2.09 | www |
| C3H4S3 | 1,3-Dithiolan-2-thione | 22.70 | 9.24 | 15.21 | e |
| BC3H9S3 | Trimethylthioborane | -36.90 | -6.96 | -7.03 | o |
| BC6H15S3 | Triethylthioborane | -66.70 | 5.66 | 1.69 | o |
| C7H4S3 | 1,3-Benzodithiole-2-thione | 57.84 | 1.24 | 9.30 | g |
| C7H4S3 | 3H-1,2-Benzodithiole-3-thione | 60.00 | 0.90 | -0.91 | g |
| C7H8S3 | 4,5-Tetramethylene-1,3-dithiol-2-thione | 29.54 | 0.45 | 5.81 | g |
| BC9H21S3 | Tri-n-propylthioborane | -79.50 | 3.17 | -0.46 | o |
| BC18H15S3 | Triphenylthioborane | 46.30 | -9.07 | -4.35 | o |
| S4 | Sulfur tetramer | 32.70 | 16.53 | -23.40 | c |
| S4 | Sulfur, tetramer (open chain) | 34.80 | 12.82 | 2.27 | www |
| H2S4 | Hydrogen tetrasulfide | 10.57 | 4.49 | 8.01 | nn |
| SiC4H8S4 | SiS4 (DANCUQ) | -58.90 | 7.14 | 11.89 | i |
| S5 | Sulfur, pentamer | 26.10 | 6.85 | 2.57 | www |
| H2S5 | Hydrogen pentasulfide | 13.84 | -8.57 | -8.31 | nn |
| S6 | Sulfur, hexamer | 24.40 | 0.41 | -2.56 | www |
| Si4C4H12S6 | SiS3C (MSISUL10) | -227.00 | -3.27 | -2.80 | i |
| S8 | S8 | 24.00 | -11.03 | -10.78 | e |
| Cl | Chlorine, cation 3P(u) | 268.00 | -0.20 | -2.10 | g |
| Cl | Chlorine, cation | 328.78 | -32.13 | -39.53 | g |
| Cl | Chlorine, atom | 28.99 | -0.20 | -0.03 | a |
| Cl | Chloride, anion | -55.90 | -3.96 | -4.33 | e |
| HCl | Hydrogen chloride | -22.10 | 1.61 | -9.90 | e |
| LiCl | Lithium chloride | -46.78 | 1.83 | -7.08 | e |
| BeCl | Beryllium chloride | 14.51 | -0.57 | -11.85 | e |
| BCl | Boron chloride | 35.70 | 17.57 | -5.11 | h |
| BH2Cl | BH2Cl | -20.50 | 5.11 | 7.44 | i |
| CCl | Chloromethylidyne | 111.30 | -10.98 | -9.92 | www |
| CHCl | Chloromethylene | 80.00 | -5.54 | -4.06 | e |
| CH3Cl | Methyl chloride | -20.00 | 3.46 | 4.94 | e |
| CH4Cl | CH3ClH(+) | 189.00 | 2.63 | -11.96 | www |
| C2HCl | Chloroacetylene | 51.10 | 5.85 | 2.32 | e |
| C2H3Cl | Chloroethylene | 8.60 | -3.33 | -2.76 | e |
| C2H5Cl | Chloroethane | -26.80 | 1.27 | 2.93 | c |
| C3H5Cl | 2-Chloropropene | -5.00 | -2.57 | -2.34 | www |
| C3H7Cl | 1-Chloropropane | -31.60 | 0.94 | 2.64 | www |
| C3H7Cl | 2-Chloropropane | -34.60 | -0.64 | 0.54 | www |
| C4H9Cl | 1-Chloro-2-methylpropane | -38.10 | 1.09 | 3.07 | www |
| C4H9Cl | 2-Chloro-2-methylpropane | -43.00 | -2.25 | -2.03 | g |
| C5H11Cl | 1-Chloropentane | -41.80 | 1.11 | 2.93 | www |
| BeC5H5Cl | Be(II)(Cp)Cl (JEFKIO) | -29.90 | -0.51 | 0.31 | i |
| C6H5Cl | Chlorobenzene | 13.01 | 0.06 | 0.66 | g |
| C7H7Cl | Benzyl chloride | 4.50 | 2.13 | 4.96 | www |
| C8H9Cl | 1-Chloro-4-ethylbenzene | -0.90 | 0.59 | 1.45 | www |
| C10H7Cl | 1-Chloronaphthalene | 27.50 | 2.38 | 2.89 | g |
| C10H7Cl | 2-Chloronaphthalene | 32.80 | -2.66 | -3.06 | g |
| CNCl | Cyanogen chloride | 31.60 | 1.35 | 0.45 | e |
| C7NH8Cl | 3-Chloro-4-methylaniline | 4.00 | -2.88 | -2.45 | g |
| LiC21N3H27Cl | Li(I)N3Cl (GAJYAR) | -50.60 | -11.87 | -5.52 | i |
| ClO | Chlorine oxide | 24.19 | 0.49 | 4.15 | g |
| HClO | Hypochlorous acid | -17.80 | -5.28 | -0.01 | e |
| LiClO | Lithium hypochlorite | -3.40 | -29.10 | -29.97 | g |
| LiH2ClO | LiCl.H2O | -114.80 | 2.83 | -2.61 | i |
| BClO | BOCl | -75.00 | -17.66 | -15.97 | h |
| CClO | Carbonyl chloride (COCl) | -15.00 | -1.80 | -6.98 | www |
| C2H3ClO | Acetyl chloride | -58.00 | -0.45 | -0.14 | www |
| C6H5ClO | 3-Chlorophenol | -36.60 | 4.67 | 4.85 | www |
| C6H5ClO | 4-Chlorophenol | -34.80 | 3.42 | 4.05 | www |
| C7H5ClO | 2-Chlorobenzaldehyde | -15.10 | -0.42 | 2.48 | www |
| C7H5ClO | Benzoyl chloride | -26.10 | 3.24 | 4.62 | o |
| NClO | Nitrosyl chloride | 12.36 | 5.30 | 8.39 | e |
| ClO2 | Chlorine dioxide | 25.00 | 16.69 | 14.27 | e |
| C2H3ClO2 | Chloroacetic acid | -104.00 | 1.58 | 2.98 | www |
| BC2H6ClO2 | Dimethoxychloroborane | -178.20 | 5.17 | 2.66 | c |
| C7H5ClO2 | 2-Chlorobenzoic acid | -77.70 | 4.47 | 5.38 | www |
| C7H5ClO2 | 3-Chlorobenzoic acid | -81.70 | 7.29 | 8.22 | www |
| C7H5ClO2 | 4-Chlorobenzoic acid | -81.50 | 6.36 | 7.03 | www |
| NClO2 | Nitryl chloride | 2.90 | 3.79 | -0.27 | e |
| ClO3 | O3Cl | 43.10 | 15.74 | -3.77 | www |
| B3H2ClO3 | B3O3H2Cl | -313.80 | -9.90 | -14.44 | h |
| ClO4 | O4Cl(-) | -81.00 | -1.73 | 8.17 | www |
| HClO4 | HOClO3 | 1.20 | 6.80 | 15.14 | www |
| LiC8H20ClO4 | Li(I)O4Cl (CEJQIR) | -264.70 | 8.83 | 1.18 | i |
| LiH10ClO5 | Li(+)(H2O)5.Cl | -366.80 | -47.79 | -16.80 | i |
| LiC8H20ClO8 | Li(I)O6 (FIVTEK) (corrected for ClO4(-) error i | -278.30 | 10.90 | 21.06 | i |
| ClF | Chlorine fluoride | -12.10 | -8.03 | -4.60 | e |
| HClF | Hydrogen chloride fluoride, anion | -142.00 | 7.79 | 0.79 | ttt |
| Li2ClF | Lithium chloride fluoride | -180.00 | -0.52 | -4.49 | g |
| CH2ClF | Fluorochloromethane | -62.60 | 4.60 | 1.79 | e |
| ClOF | OFCl | 12.90 | -4.35 | 3.67 | www |
| CClOF | Carbonyl fluoride chloride | -102.00 | 8.51 | 6.82 | e |
| ClO2F | FClO2(-) | -60.90 | -9.46 | -17.87 | www |
| ClO3F | Perchloryl fluoride | -5.12 | 28.67 | 30.39 | e |
| ClF2 | ClF2 | -25.00 | 13.93 | 16.07 | www |
| BClF2 | Chlorodifluorborane | -211.60 | -1.59 | -1.69 | g |
| CHClF2 | Difluorochloromethane | -115.60 | 4.36 | 0.75 | o |
| NClF2 | NClF2 | 4.40 | -2.69 | -4.98 | www |
| ClF3 | Chlorine trifluoride | -38.00 | 6.85 | 7.09 | e |
| CClF3 | Trifluorochloromethane | -169.20 | 0.56 | -2.45 | e |
| C2ClF3 | Chlorotrifluoroethene | -132.70 | 4.97 | 2.30 | www |
| ClF5 | Chlorine pentafluoride | -54.00 | -5.39 | -13.09 | e |
| C2ClF5 | Chloropentafluoroethane | -266.30 | -1.90 | -3.74 | g |
| C6ClF5 | Chloropentafluorobenzene | -193.50 | -8.28 | -10.04 | g |
| C9H4ClOF15 | 1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty | -810.68 | 4.50 | 5.12 | g |
| NaCl | Sodium chloride, cation | 165.20 | 15.43 | -13.39 | c |
| NaCl | Sodium chloride | -43.36 | 7.38 | -6.04 | g |
| Na2Cl | Disodium chloride, cation | 60.20 | 14.36 | -12.82 | jjj |
| MgCl | Magnesium chloride | -10.30 | 38.08 | -3.98 | e |
| MgHCl | Magnesium hydride chloride | -29.90 | -7.13 | 3.32 | kkk |
| MgClF | Magnesium chloride fluoride | -138.10 | 24.54 | 22.28 | kkk |
| AlCl | Aluminum chloride, cation | 206.00 | 15.82 | -11.16 | e |
| AlCl | Aluminum chloride | -12.30 | 3.81 | -13.00 | e |
| AlClO | Aluminum chloride oxide | -83.20 | 10.50 | 6.39 | e |
| AlClF | Aluminum chloride fluoride, cation | 66.00 | 12.54 | -1.63 | e |
| AlClF | AlClF | -117.00 | 10.96 | 11.82 | e |
| AlClF2 | Aluminum chloride difluoride | -238.80 | -11.11 | -3.80 | e |
| SiCl | Silicon chloride | 45.30 | 4.72 | -1.50 | c |
| SiH3Cl | Chlorosilane | -32.40 | 3.11 | 1.16 | uuu |
| SiC2H7Cl | Chlorodimethylsilane | -69.90 | 4.07 | 3.38 | qqq |
| SiC3H9Cl | Chlorotrimethylsilane | -84.60 | 4.56 | 5.65 | o |
| SiC3H9Cl | SiC3Cl (GUHHAS) | -88.20 | 8.17 | 9.25 | i |
| SiClF4 | SiF4Cl, anion | -465.30 | -3.69 | -6.02 | ttt |
| PCl | Phosphorus chloride | 25.60 | 12.70 | 5.16 | www |
| PClO | Phosphorus monoxide monochloride | -64.70 | 7.83 | 6.13 | www |
| SCl | SCl | 41.80 | -12.80 | -14.09 | www |
| CH3SCl | CH3SCl | -10.10 | 2.65 | 3.85 | i |
| C6H5SCl | C6H5SCl | 25.30 | -3.91 | -2.81 | www |
| SClO | SOCl | -17.40 | -7.67 | -11.26 | www |
| HSClO3 | HOSO2Cl | -133.00 | 1.35 | 6.19 | www |
| SClF5 | SF5Cl | -248.30 | 5.36 | -7.03 | www |
| Cl2 | Chlorine | 0.00 | 4.93 | -0.42 | b |
| HCl2 | Hydrogen dichloride, anion | -100.20 | -5.15 | -20.52 | g |
| Li2Cl2 | Lithium chloride, dimer | -141.90 | 5.89 | -10.46 | c |
| BeCl2 | Beryllium dichloride | -86.10 | 24.28 | -3.65 | e |
| BHCl2 | BHCl2 | -64.40 | 10.55 | 9.14 | i |
| BHCl2 | Dichloroborane (1) | -59.30 | 5.45 | 4.04 | g |
| CCl2 | Dichloromethylene | 57.00 | -13.81 | -12.77 | e |
| CHCl2 | CHCl2(+) | 212.00 | 9.98 | -1.04 | www |
| CH2Cl2 | Dichloromethane | -22.96 | 4.75 | 5.09 | o |
| C2Cl2 | Dichloroacetylene | 51.00 | 6.61 | -0.06 | g |
| C2H2Cl2 | 1,1-Dichloroethylene | 0.60 | -0.44 | -1.92 | www |
| C2H2Cl2 | cis-Dichloroethylene | 1.00 | -0.75 | -0.08 | e |
| C2H2Cl2 | trans-1,2-Dichloroethylene | 1.10 | -1.28 | -2.50 | www |
| C2H4Cl2 | 1,1-Dichloroethane | -30.50 | -1.06 | -0.48 | www |
| C2H4Cl2 | trans-1,2-Dichloroethane | -30.30 | 0.38 | 0.68 | www |
| C3H6Cl2 | 1,2-Dichloropropane | -38.90 | -1.51 | -0.59 | www |
| C6H4Cl2 | 1,2-Dichlorobenzene | 7.89 | -2.03 | -0.31 | g |
| C6H4Cl2 | 1,3-Dichlorobenzene | 6.72 | -2.31 | -2.58 | g |
| C6H4Cl2 | 1,4-Dichlorobenzene | 5.88 | -1.54 | -1.72 | g |
| BeC4N2H6Cl2 | Be(II)Cl2N2 (MECYBC) | -69.80 | -3.09 | -12.08 | i |
| BeC8N2H22Cl2 | Be(II)Cl2N2 (VALHAS) | -174.30 | -1.89 | 7.22 | i |
| Cl2O | Chlorine monoxide | 21.00 | -16.11 | -12.47 | g |
| CCl2O | Carbonyl chloride | -52.60 | 4.74 | 2.14 | e |
| BeC4H10Cl2O | Be(II)Cl2 (ETBECL) | -176.50 | 11.07 | 3.10 | i |
| Cl2O2 | Cl2O2 | 29.70 | -15.04 | -13.69 | www |
| C2Cl2O2 | Oxalyl chloride | -80.25 | 4.26 | 3.96 | g |
| BeC8H20Cl2O2 | Be(II)Cl2O2 (ETBECL01) | -253.10 | -3.59 | 3.83 | i |
| C3NH5Cl2O2 | 1,1-Dichloro-1-nitro-propane | -40.20 | 4.71 | 5.77 | g |
| B3HCl2O3 | B3O3HCl2 | -353.40 | -6.69 | -10.19 | i |
| Cl2O7 | Chlorine heptoxide | 65.00 | -4.42 | 12.48 | c |
| C2N4Cl2O8 | 1,1',2,2'-Tetranitro-1,2-dichloroethane | 8.60 | -8.38 | -2.00 | g |
| C3N4H2Cl2O8 | 1,3-Dichloro-1,1,3,3-tetranitropropane | -17.60 | 3.46 | 9.06 | g |
| BCl2F | Dichlorofluorborane | -154.00 | 0.43 | 0.99 | g |
| CHCl2F | Fluorodichloromethane | -67.70 | 2.41 | 0.59 | ccc |
| CCl2F2 | Difluorodichloromethane | -117.50 | -2.64 | -4.36 | e |
| C2Cl2F4 | 1,2-Dichloro 1,1,2,2-tetrafluoroethane | -223.90 | 1.70 | 0.14 | g |
| Na2Cl2 | Sodium chloride, dimer | -135.34 | 14.02 | 9.52 | g |
| MgCl2 | Magnesium dichloride | -93.80 | 11.54 | 3.81 | e |
| MgC8H20Cl2O6 | Mg(II)O4Cl2 (CEXWUX10) | -481.00 | -7.45 | -1.05 | i |
| Mg2C18H30Cl2O2 | Mg(II)2(Cp)2Cl4O2 (LAKLEO) | -247.90 | -15.18 | 1.64 | i |
| AlCl2 | AlCl2, cation | 115.00 | -4.01 | -3.25 | e |
| AlCl2 | Aluminum dichloride | -67.00 | 7.57 | 24.04 | e |
| AlCl2 | Aluminum dichloride, anion | -115.00 | -6.16 | -14.62 | e |
| AlCl2F | Aluminum dichloride fluoride | -189.00 | -3.98 | -2.56 | e |
| SiCl2 | Silicon dichloride | -40.60 | 19.33 | 1.43 | uuu |
| SiH2Cl2 | Dichlorosilane | -75.30 | 6.92 | 3.29 | uuu |
| SiCH4Cl2 | Dichloromethylsilane | -96.00 | 8.18 | 4.79 | o |
| SiC2H6Cl2 | Dichlorodimethylsilane | -109.50 | 5.03 | 3.33 | w |
| PCl2 | Phosphorus dichloride | -21.30 | -1.96 | -7.35 | www |
| C2PH5Cl2 | PCl2(C2H5) | -66.00 | 5.70 | -1.71 | www |
| PCl2O | OPCl2 | -70.90 | -5.68 | -4.84 | www |
| CPH3Cl2O | Methylphosphonodichloride | -124.10 | 4.31 | 5.59 | aaaa |
| C2PH5Cl2O | Ethylphosphonic dichloride | -136.40 | 11.80 | 14.17 | o |
| SCl2 | Sulfur dichloride | -4.20 | 2.59 | 2.32 | e |
| SCl2O | Thionyl chloride | -50.80 | 4.93 | 4.19 | nn |
| SCl2O2 | Sulfuryl chloride | -86.20 | 2.89 | 4.74 | e |
| S2Cl2 | ClSSCl | -4.00 | -0.76 | 2.41 | e |
| Cl3 | Cl3(-) | -72.50 | -5.72 | -19.78 | www |
| Li3Cl3 | Lithium chloride, trimer | -227.40 | 9.74 | -14.49 | i |
| BCl3 | Boron trichloride | -96.40 | 2.95 | 4.40 | h |
| CHCl3 | Chloroform | -24.66 | 4.74 | 3.69 | ccc |
| C2HCl3 | Trichloroethylene | -2.00 | -1.60 | -3.10 | e |
| C2H3Cl3 | 1,1,1-Trichloroethane | -35.50 | -0.81 | -1.35 | o |
| C2H3Cl3 | 1,2,2-Trichloroethane | -35.42 | 1.71 | 2.59 | g |
| C6H3Cl3 | 1,2,3-Trichlorobenzene | 1.97 | -2.79 | -0.14 | g |
| C6H3Cl3 | 1,2,4-Trichlorobenzene | 1.16 | -3.21 | -2.47 | g |
| C6H3Cl3 | 1,3,5-Trichlorobenzene | -0.61 | -2.68 | -3.99 | g |
| BeC2NH7Cl3 | Be(II)Cl3N(-) (FASQUM) | -223.10 | 6.60 | 7.52 | i |
| B3N3H3Cl3 | B3N3Cl3H3 | -237.70 | -1.91 | -2.10 | h |
| C2HCl3O | Trichloroacetaldehyde | -47.00 | -1.01 | 0.53 | www |
| B3Cl3O3 | B3O3Cl3 | -390.10 | -5.96 | -8.31 | h |
| CCl3F | Fluorotrichloromethane | -69.00 | -1.89 | -2.77 | e |
| C2Cl3F3 | 1,1',2-Trichloro-1,2,2'-trifluoroethane | -173.70 | -1.21 | -0.52 | g |
| AlCl3 | Aluminum trichloride | -139.72 | 0.37 | -0.22 | e |
| AlC3NH9Cl3 | Al(III)Cl3N (CMAMAL01) | -189.10 | 21.31 | 1.09 | i |
| SiCl3 | Trichlorosilyl | -76.00 | -16.37 | -3.91 | ooo |
| SiHCl3 | Trichlorosilane | -119.30 | 13.88 | 6.72 | uuu |
| SiCH3Cl3 | Trichloromethylsilane | -131.20 | 7.26 | 1.73 | w |
| PCl3 | Phosphorus trichloride (+) | 161.30 | 0.28 | -16.99 | www |
| PCl3 | Phosphorus trichloride | -69.00 | -3.13 | -5.60 | e |
| PCl3O | Phosphorus oxychloride | -132.80 | 3.74 | 10.97 | c |
| SCl3 | Sulfur trichloride | 8.80 | -17.84 | -22.58 | www |
| SCl3O | SOCl3 | -47.50 | 2.23 | -2.26 | www |
| PSCl3 | Phosphorus thiochloride | -69.50 | -6.86 | -11.20 | www |
| B2Cl4 | B2Cl4 | -117.10 | 7.49 | 9.64 | h |
| CCl4 | Carbon tetrachloride | -22.90 | 1.43 | -0.28 | e |
| C2Cl4 | Tetrachloroethylene | -2.70 | -3.76 | -5.43 | o |
| C2H2Cl4 | 1,1,2,2-Tetrachloroethane | -37.20 | 1.13 | 2.85 | g |
| C2H2Cl4 | 1,2,2,2-Tetrachloroethane | -32.42 | -4.43 | -2.33 | g |
| C6H2Cl4 | 1,2,3,4-Tetrachlorobenzene | -6.07 | -0.86 | 2.63 | g |
| C6H2Cl4 | 1,2,3,5-Tetrachlorobenzene | -8.34 | 0.32 | 1.84 | g |
| C6H2Cl4 | 1,2,4,5-Tetrachlorobenzene | -7.80 | -0.15 | 1.46 | g |
| C2Cl4O2 | Trichloroacetyl chloride | -60.50 | -11.76 | -8.71 | g |
| C6Cl4O2 | 2,3,5,6-Tetrachloro-1,4-benzoquinone | -44.40 | -6.62 | -5.71 | www |
| MgCl4 | Mg(II)Cl4(2-) (DUPCOG) | -234.80 | 3.10 | -1.83 | i |
| Mg2Cl4 | Magnesium dichloride, dimer | -228.10 | 15.26 | 6.82 | e |
| AlCl4 | Al(III)Cl4(-) (CALZUK) | -275.10 | 6.70 | 5.07 | i |
| Al2C2H6Cl4 | Al(III)CCl3 (MALCLD) | -237.90 | 0.42 | -6.36 | i |
| Al2C4N2H12Cl4 | Al(III)Cl2N2 (MADALC10) | -281.00 | 59.12 | 0.23 | i |
| SiCl4 | Silicon tetrachloride | -158.40 | 15.88 | 8.30 | e |
| SiC10N2H10Cl4 | SiCl4N2 (JEPCOW) | -93.40 | -33.23 | -22.69 | i |
| Si2CNH5Cl4 | Si2Cl6H2N (GILQEX) | -184.00 | 2.25 | -7.07 | i |
| PCl4 | Phosphorus tetrachloride | -55.90 | -11.93 | -20.70 | www |
| SCl4 | Sulfur tetrachloride | -0.70 | -7.21 | -12.95 | www |
| SCl4O | SOCl4 | -55.70 | 27.26 | 28.85 | www |
| C2HCl5 | Pentachloroethane | -33.90 | -4.47 | -0.04 | www |
| C6HCl5 | Pentachlorobenzene | -9.56 | -2.96 | 1.25 | g |
| C6HCl5O | Pentachlorophenol | -53.80 | -0.28 | 3.88 | www |
| SiCl5 | Silicon pentachloride, anion | -237.20 | -5.37 | -8.06 | ttt |
| PCl5 | Phosphorus pentachloride | -86.10 | 1.56 | -4.46 | e |
| SCl5 | Sulfur pentachloride | -8.60 | 7.32 | 1.52 | www |
| Be2Cl6 | Be(II)2Cl6(2-) (EQUNUZ) | -357.20 | 19.81 | -0.10 | i |
| C2Cl6 | Hexachloroethane | -34.50 | -5.94 | 1.38 | o |
| C6Cl6 | Hexachlorobenzene | -8.60 | -8.21 | -1.42 | o |
| C6H6Cl6 | gamma Hexachlorocyclohexane | -70.70 | -5.22 | 3.46 | g |
| Al2Cl6 | Aluminum trichloride dimer | -309.70 | -6.86 | 0.06 | e |
| Si2Cl6 | Hexachlorodisilane | -243.50 | 18.31 | 15.58 | vvv |
| P3N3Cl6 | Hexachloro-1,3,5,2,4,6-triazatriphosphorine | -175.90 | -4.87 | 8.57 | www |
| SCl6 | Sulfur hexachloride | 21.90 | -15.87 | -5.65 | hhhh |
| Si2C2Cl8 | Si2Cl6C2 (FAZKUM) | -222.60 | -15.43 | -6.80 | i |
| Ar | Argon, atom | 0.00 | 0.00 | 0.00 | a |
| K | Potassium, cation | 121.40 | 12.74 | -12.32 | g |
| K | Potassium, atom | 21.42 | 0.00 | 0.00 | a |
| KH | Potassium hydride | 29.40 | 48.41 | 0.08 | g |
| KCN | Potassium cyanide | 19.00 | 4.25 | 11.72 | g |
| KHO | Potassium hydroxide | -55.60 | 4.31 | 9.28 | e |
| KH3O2 | KOH.H2O | -99.90 | -29.13 | -16.57 | i |
| KH4O2 | K(+)(H2O)2 | -17.10 | 7.24 | 3.04 | i |
| KBO2 | KBO2 | -161.10 | 12.80 | 1.97 | e |
| KH6O3 | K(+)(H2O)3 | -80.20 | 0.81 | 7.37 | i |
| KH8O4 | K(+)(H2O)4 | -140.70 | -6.50 | 9.86 | i |
| KH10O5 | K(+)(H2O)5 | -198.20 | -34.13 | 4.72 | i |
| KCH5O5 | KHCO3.2H2O | -296.30 | -41.40 | -10.02 | i |
| KNH4O5 | KNO3.2H2O | -199.30 | -26.90 | -5.12 | i |
| KH12O6 | K(I)(H2O)6(+) (GUGNUR) | -256.10 | -61.09 | 1.41 | i |
| KC12H24O6 | K(I)O6(+) (AQEPIV) | -187.20 | 23.37 | 10.41 | i |
| KC16NH28O6 | K(I)O6N (YAKWOX) | -240.50 | -5.93 | -9.66 | i |
| KC18N2H36O6 | K(I)O6N2(+) (GAZGIX) | -175.10 | 8.47 | -0.55 | i |
| KC20H31O7 | K(I)O7 (LEGXOK) | -289.70 | 0.98 | -18.78 | i |
| KF | Potassium fluoride | -78.10 | 5.63 | 3.24 | e |
| KH10O5F | K(+)(H2O)5.F | -397.90 | -58.53 | 7.96 | i |
| KBeF3 | Potassium trifluoroberyllate | -331.00 | -0.18 | -0.02 | c |
| KHSO4 | KHSO4 (corrected for PW91D error in H2SO4) | -208.40 | 0.68 | -11.16 | i |
| KC17N3H32SO5 | K(I)O5N3 (POZTCK) | -201.80 | -0.15 | -12.92 | i |
| KC16H33SO6 | K(I)O6S (RUXVAH) | -299.50 | 6.14 | 5.59 | i |
| KCl | Potassium chloride | -51.18 | 7.85 | -2.17 | c |
| KH10ClO5 | K(+)(H2O)5.Cl | -361.90 | -53.06 | -3.30 | i |
| K2 | Potassium, dimer | 29.57 | -3.55 | -414.68 | c |
| K2F2 | Potassium fluoride, dimer | -206.20 | 1.99 | 4.91 | g |
| K2S | Potassium sulfide | -9.90 | -5.14 | -3.69 | i |
| K2SO4 | Potassium sulfate | -261.50 | 33.33 | 9.08 | ccc |
| K2Cl2 | Potassium chloride, dimer | -147.60 | 14.73 | 2.08 | g |
| Ca | Calcium, dication | 460.30 | -1.87 | -53.01 | c |
| Ca | Calcium, cation | 185.10 | -14.04 | -26.18 | c |
| Ca | Calcium, atom | 42.60 | -19.73 | -26.97 | a |
| CaH | Calcium hydride | 54.70 | 21.30 | 5.16 | c |
| CaC6N6H24 | Calcium trisethylenediamine | 204.60 | 44.16 | 12.03 | i |
| CaO | Calcium oxide | 10.50 | 13.37 | 15.59 | kkkk |
| CaHO | Calcium monohydroxide | -46.30 | 14.44 | -7.68 | g |
| CaH2O2 | Calcium hydroxide | -146.00 | 15.26 | 12.49 | g |
| CaC16H22O2 | Ca(II)(Cp)2O2 (TEYYIF) | -95.70 | -0.08 | -2.50 | i |
| CaC16H24O2 | Ca(II)(Cp)2O2 (SEHPEA) | -102.80 | -2.19 | -4.84 | i |
| CaC8H10O4 | Ca(II)O2 (TASFOI) | -253.40 | -15.36 | -14.30 | i |
| CaH10O6 | Ca(OH)2.(H2O)4 | -403.60 | -18.26 | -9.00 | i |
| CaH11O6 | Ca(++)(H2O)5.OH | -279.10 | 2.31 | -7.22 | i |
| CaH12O6 | Ca(II)(H2O)6(2+) (BIHNIQ) | -77.40 | -0.81 | -9.59 | i |
| CaC10H18O6 | Ca(II)O6 (BOLTIF) | -403.00 | -30.02 | -12.81 | i |
| CaC10N2H12O8 | Ca(++)(Edta) | -479.30 | -16.93 | -6.72 | i |
| CaC10N4H14O8 | Ca(II)O6N2 (LINYAI) | -412.00 | -21.69 | -2.28 | i |
| CaC4N2H12O10 | Ca(II)O8 (GEBPAE) | -611.40 | -22.03 | 11.19 | i |
| CaC6H3O12 | Calcium hydrogen trisoxalate | -697.20 | -12.65 | 24.59 | i |
| CaC16N2H32O12 | Ca(II)O10 (DUJJOH) | -477.10 | -7.72 | -3.65 | i |
| CaF | Calcium monofluoride | -65.00 | 19.06 | -1.44 | c |
| CaH10O5F | Ca(++)(H2O)5.F | -306.60 | 20.51 | 18.31 | i |
| CaF2 | Calcium difluoride | -186.80 | 35.72 | 30.65 | c |
| CaS | Calcium sulfide | 29.50 | -32.08 | 0.05 | g |
| CaH4S2 | Ca(++)(H2S)2 | 386.50 | -35.84 | -0.89 | i |
| CaC22N6H18S2O | Ca(II)N6O (BUKZUC) | 25.10 | 12.26 | 7.36 | i |
| CaCl | Calcium monochloride | -23.40 | 9.95 | -16.42 | c |
| CaHClO | Calcium hydroxide fluoride | -129.00 | 18.87 | 9.05 | kkkk |
| CaH10ClO5 | Ca(++)(H2O)5.Cl | -264.60 | 2.60 | -5.02 | i |
| CaCl2 | Calcium dichloride | -112.70 | 27.57 | 8.78 | c |
| CaH4Cl4O2 | Ca(II)Cl4O2(2-) (DILXOL) | -377.70 | 9.22 | -2.73 | i |
| Ca2C12H28Cl2O1 | Ca(II)2O12Cl2(2+) (NADQEP) | -571.60 | -91.75 | -22.08 | i |
| Sc | Scandium, cation | 258.10 | -73.19 | -44.33 | g |
| Sc | Scandium, atom | 90.30 | -44.44 | -33.61 | a |
| Sc | Scandium, anion | 86.00 | 5.02 | -53.83 | g |
| ScC10H10 | Bicyclopentadienyl scandium | 21.01 | 4.16 | 21.86 | i |
| ScC11H13 | Sc(III)Cp2Me (FEDSUC a) | -1.10 | -20.44 | 14.21 | i |
| ScC12H15 | Sc(III)C11 (BEBRUW a) | -3.10 | -23.37 | -7.98 | i |
| ScC15H15 | Tricyclopentadienyl Scandium(III) | 20.00 | -4.18 | 5.03 | g |
| ScC4N4 | Scandium(II) tetracyanide 2E | 0.00 | 0.00 | 0.00 | llll |
| ScC21N4H15 | Sc(III)N4C (LAXCES a) | 50.40 | 17.24 | 10.60 | i |
| ScN6H18 | Sc(II)(NH3)6 | 196.80 | 10.48 | 1.46 | i |
| ScC6N6 | Sc(III)(CN)6 | 203.00 | -91.19 | -41.99 | i |
| ScC6N6 | Sc(II)(CN)6 2T2g | 0.00 | 0.00 | 0.00 | llll |
| ScO | Scandium monoxide | -44.81 | 9.79 | 15.34 | g |
| ScH12O6 | Sc(II)(H2O)6 | -40.90 | 2.81 | 2.47 | i |
| ScC15H21O6 | Sc(III)(Acac)3 (ACACSC) | -427.00 | -10.07 | -18.43 | i |
| ScC28H21O8 | Sc(III)O6 (HTROPS01) | -322.00 | 28.37 | 24.94 | i |
| ScH18O9 | Sc(III)O6(3+) (NINMIG) | 23.20 | -64.30 | -8.10 | i |
| ScC15N6H11O9 | Sc(III)O6N3 (DITFOB) | -191.60 | 55.80 | 1.28 | i |
| ScN3H4O11 | Sc(III)O8 (SEZFOS) | -382.90 | 27.07 | 2.56 | i |
| ScN3H6O12 | Sc(III)O9 (JAKVOG) | -438.50 | 22.87 | -4.22 | i |
| ScF | Scandium fluoride | -30.31 | 16.81 | -12.01 | i |
| ScOF | Scandium(III) oxide fluoride | -142.22 | -2.47 | 3.06 | i |
| ScF3 | Scandium trifluoride | -304.42 | 49.23 | -4.97 | i |
| ScF4 | Scandium(III) tetrafluoride | -473.90 | 52.25 | 1.41 | g |
| ScF4 | Scandium(II) tetrafluoride 2E | 0.00 | 0.00 | 0.00 | llll |
| ScF6 | Scandium(II) hexafluoride 2T2g | 0.00 | 0.00 | 0.00 | llll |
| ScC6N6S6 | Sc(III)N6(3-) (BUQMOP) | -15.10 | -49.72 | 0.00 | i |
| ScCl | Scandium(I) chloride | 13.20 | -4.42 | -3.30 | i |
| ScClO | Scandium(III) oxide chloride | -102.05 | -7.89 | 4.32 | i |
| ScC12NH23ClO5 | Sc(III)ClO5N(2+) (TUVXOX) | -6.40 | 30.60 | -24.83 | i |
| ScC10H20Cl2O5 | Sc(III)O5Cl2(+) (WATJAC) | -254.80 | 28.57 | -8.14 | i |
| ScCl3 | Scandium trichloride | -167.39 | 24.12 | 5.15 | i |
| ScC9N3H21Cl3 | Sc(III)N3Cl3 (NEZWEU) | -213.70 | -7.20 | -10.88 | i |
| ScC6NH13Cl3O2 | Sc(III)NCl3O2 (CORLAW) | -277.80 | 12.43 | -2.47 | i |
| ScH6Cl3O3 | Sc(III)Cl3O3 (TUVYAK) | -375.50 | 3.36 | -15.96 | i |
| ScC6H14Cl3O3 | Sc(III)O3Cl3 (CORNIG) | -336.70 | 21.59 | 4.34 | i |
| ScCl4 | Scandium(II) tetrachloride 2E | 0.00 | 0.00 | 9.34 | llll |
| ScCl6 | Sc(II)Cl6 2T2g | 0.00 | 0.00 | - | llll |
| Sc2 | Scandium, dimer | 144.70 | 16.66 | 6.89 | i |
| Sc2C22H20 | Sc(III)2Cp4C2 (SIZNIY_a) | 46.10 | 13.30 | 26.73 | i |
| Sc2F4 | Sc2F4 | -373.60 | 40.51 | 5.09 | i |
| Sc3C30H30F3 | Sc(III)3Cp6F3 (DOFGAG) | -365.80 | 28.53 | -8.10 | i |
| Ti | Titanium, cation | 268.94 | 60.53 | 0.05 | g |
| Ti | Titanium, atom | 112.30 | 0.00 | 0.00 | g |
| TiH4 | TiH4 | 83.70 | -7.44 | 34.53 | i |
| TiC10H10 | Ti(C5H5)2 D5d | -2.75 | 21.56 | 26.89 | g |
| TiC12H16 | Bicyclopentadienyl dimethyl titanium | 12.20 | 26.72 | 30.12 | g |
| TiC20H16 | Ti(IV)C14 | 82.20 | -16.83 | -13.41 | i |
| TiC20H44 | Titanium (neo-C5H11)4 | -45.50 | -19.98 | -22.14 | mmmm |
| TiC22H20 | Bicyclopentadienyl biphenyl titanium | 83.70 | -3.04 | -5.92 | g |
| TiC24H24 | Ti(Cp)2(CH2C6H5)2 | 66.70 | 13.72 | 11.05 | mmmm |
| TiC24H24 | Ti(Cp)2(m-Tol)2 | 62.70 | -2.12 | -5.21 | mmmm |
| TiC24H24 | Ti(Cp)2(p-Tol)2 | 63.30 | -1.91 | -4.55 | mmmm |
| TiC28H28 | Tetrabenzyl titanium | 111.70 | -25.80 | -10.90 | g |
| TiC16N4H40 | Titanium tetra(diethylamine) | -93.76 | -10.92 | -2.42 | g |
| TiN6H18 | Ti(II)(NH3)6 | 251.20 | 27.94 | 12.33 | i |
| TiO | Titanium monoxide | 13.00 | 3.78 | -5.28 | g |
| TiO2 | Titanium dioxide | -73.00 | 4.59 | -6.80 | g |
| TiC22H20O2 | Ti(Cp)2(OC6H5)2 | -71.10 | -0.26 | 3.33 | mmmm |
| TiC24H24O2 | Ti(Cp)2(2-MeC6H4O)2 | -82.50 | -5.04 | 1.78 | mmmm |
| TiC24H24O2 | Ti(Cp)2(3-MeC6H4O)2 | -72.80 | -19.02 | -16.23 | mmmm |
| TiC24H24O2 | Ti(Cp)2(4-MeC6H4O)2 | -82.40 | -7.14 | -3.42 | mmmm |
| TiC24H24O2 | Ti(Cp)2(4-MeOC6H4)2 | 2.90 | -1.69 | -5.45 | mmmm |
| TiC12H28O4 | Titanium tetraisopropoxide | -360.40 | -6.31 | -13.69 | g |
| TiC12H28O4 | Titanium tetrapropoxide | -355.74 | 4.24 | -1.43 | g |
| TiC16H36O4 | Ti(O-s-C4H9)4 | -382.50 | -2.33 | -4.94 | g |
| TiC16H36O4 | Ti(O-t-butyl)4 | -395.65 | -1.57 | -7.98 | g |
| TiC16H36O4 | Titanium tetra-n-butoxide | -377.15 | 5.75 | 1.08 | g |
| TiC20H44O4 | Ti(O-n-C5H11)4 | -397.30 | 4.84 | 0.98 | mmmm |
| TiC20H44O4 | Ti(O-neo-C5H11)4 | -436.00 | 42.15 | 40.94 | mmmm |
| TiC24H20O4 | Ti(Cp)2(O(CO)C6H5)2 | -162.20 | 8.08 | 13.78 | mmmm |
| TiH12O6 | d1 [Ti(III)(H2O)6]3+ 2Tg | 0.00 | 0.00 | 29.06 | nnnn |
| TiH12O6 | Ti(II)(H2O)6 | 27.70 | -30.87 | -33.20 | i |
| TiF | TiF | -16.00 | -31.25 | -7.67 | g |
| TiOF | TiFO | -103.50 | -15.04 | 2.21 | g |
| TiF2 | Titanium difluoride | -164.50 | 18.88 | 15.21 | g |
| TiOF2 | TiOF2 | -221.10 | 20.45 | -8.74 | g |
| TiH8O4F2 | Ti(III)F2(H2O)4(+) (SIXXAY) | -295.20 | -1.30 | 21.26 | i |
| TiF3 | Titanium trifluoride | -248.10 | -9.41 | -15.94 | g |
| TiF4 | Titanium tetrafluoride | -370.80 | 18.64 | 8.19 | g |
| TiF4 | Titanium tetrafluoride anion | -426.30 | 13.64 | 13.69 | g |
| TiF5 | Titanium pentafluoride anion | -515.00 | 13.61 | -0.30 | g |
| TiF6 | Ti(IV)F6(2-) | -540.50 | 12.63 | -10.80 | i |
| TiF6 | d1 [Ti(III)F6]3- 2T2g | 0.00 | 0.00 | 11.61 | nnnn |
| TiF6 | d2 [Ti(II)F6]4- 3T1g | 0.00 | 0.00 | 8.29 | nnnn |
| TiC24H18F6 | Ti(Cp)2(4-CF3C6H4)2 | -246.90 | 2.51 | -3.21 | mmmm |
| TiC14H10O4F6 | Bicyclopentadienyl titanium di(trifluoroacetate | -512.60 | 1.82 | 6.76 | g |
| TiSi4C16H44 | ((Me)3SiCH2)4Ti | -163.60 | -1.11 | 0.58 | mmmm |
| TiC14H20S2 | Bicyclopentadienyl dithioethyl titanium | -25.26 | -7.02 | -7.24 | g |
| TiC16H24S2 | Bicyclopentadienyl dithiopropyl titanium | -38.22 | -5.16 | -4.85 | g |
| TiC22H20S2 | Ti(Cp)2(SC6H5)2 | 35.10 | -5.78 | -4.90 | mmmm |
| TiCl | TiCl | 36.94 | -47.61 | -36.90 | g |
| TiC11H13Cl | Bicyclopentadienyl methyl titanium chloride | -29.85 | 16.47 | 18.27 | g |
| TiC13H11Cl | Ti(IV)ClC14 | -4.80 | 31.43 | 30.60 | i |
| TiC16H15Cl | Bicyclopentadienyl phenyl titanium chloride | 9.66 | -2.52 | -5.14 | g |
| TiClO | TiClO | -58.38 | -19.80 | -18.65 | g |
| TiC6H9S6Cl | Ti(IV)S6Cl | -99.30 | 7.41 | 7.83 | i |
| TiCl2 | Titanium dichloride | -56.70 | 6.08 | -0.15 | g |
| TiC10H10Cl2 | Bicyclopentadienyl titanium dichloride | -63.29 | 4.75 | 0.45 | g |
| TiC10H10Cl2 | Ti(IV)Cp2Cl2 | -79.30 | 20.75 | 16.46 | i |
| TiCl2O | Titanium(IV) oxide dichloride | -130.39 | 10.46 | -8.15 | g |
| TiC22H18Cl2O2 | Ti(Cp)2(2-ClC6H4O)2 | -83.70 | -10.52 | -4.74 | mmmm |
| TiC16N2H14Cl2O | Ti(IV)Cl2O2N2 | -178.30 | 1.51 | -1.22 | i |
| TiCl3 | Titanium trichloride | -128.90 | 13.34 | 4.74 | g |
| TiC5H5Cl3 | TiCpCl3 | -142.70 | 28.12 | 22.91 | i |
| TiC15N3H19Cl3 | Ti(III)N3Cl3 (+) | 5.80 | -5.23 | -11.17 | i |
| TiC6H14Cl3O3 | Ti(III)Cl3O3 | -280.20 | 16.42 | -1.51 | i |
| TiCl4 | Titanium tetrachloride | -182.40 | 20.59 | 8.88 | g |
| TiC5H5Cl4 | Ti(IV)Cl4Cp(-) | -225.80 | 11.78 | -0.61 | i |
| TiC4H10Cl4O2 | Ti(IV)Cl4O2 | -297.10 | 25.80 | 22.28 | i |
| TiCl6 | d2 [Ti(II)Cl6]4- 3T1g | 0.00 | 0.00 | - | nnnn |
| TiCl6 | Ti(IV)Cl6(2-) | -300.70 | -0.75 | -12.70 | i |
| TiC14H10Cl6O4 | Bicyclopentadienyl titanium di(trichloroacetate | -230.70 | -12.91 | -6.03 | g |
| Ti2C4N2H6Cl8 | Ti(IV)2Cl9(MeCN)2 | -348.40 | -26.45 | -30.08 | i |
| Ti2C2N2H6Cl8O4 | Ti(IV)2Cl8O2 | -436.30 | 20.79 | 14.52 | i |
| V | V, cation | 277.39 | -9.86 | -33.14 | g |
| V | Vanadium, atom | 122.89 | 0.01 | 0.01 | a |
| VC10H10 | Bicyclopentadienyl vanadium | 48.60 | 0.31 | 1.04 | g |
| VC12H12 | Dibenzene vanadium | 25.60 | 18.36 | 25.03 | g |
| VC14H22 | VC10 (COGXOL) | 28.70 | -10.09 | -15.09 | i |
| VN | Vanadium nitride | 125.00 | 16.74 | 8.46 | g |
| VC4N4 | Vanadium(IV) tetracyanide 2E | 0.00 | 0.00 | 0.00 | llll |
| VC5N5 | Vanadium(V) pentacyanide | 270.20 | -21.82 | -34.21 | i |
| VN6H18 | V(II)(NH3)6 | 238.80 | 57.77 | 16.72 | i |
| VC6N6 | V(IV)(CN)6 2T2g | 0.00 | 19.59 | 0.00 | llll |
| VC12N6H18 | V(II)N6(2+) (BEQQIX) | 370.10 | -38.38 | -12.81 | i |
| VC30N6H24 | V(0)N6 (DPYRDV) | 132.20 | 5.76 | -13.50 | i |
| VO | Vanadium oxide | 30.50 | -13.59 | -6.23 | g |
| VC11H12O | VC11O (BEYRIG) | 1.50 | -1.15 | -8.54 | i |
| VC12H10O2 | VC12(+) (CCPZRB) | 88.20 | 21.26 | 13.87 | i |
| VC6H15O4 | Vanadium(V) tri-ethoxide oxide | -242.50 | -7.08 | -30.87 | g |
| VC14H14O4 | VC10(+) (BOBHIJ) | -20.40 | -3.49 | -23.69 | i |
| VC18N2H12O4 | V(V)O4N2(-) (BALLIJ) | -190.20 | 18.22 | 27.42 | i |
| VC10H14O5 | Vanadium(V) diacetylacetonate oxide | -293.00 | 35.93 | 25.62 | mmm |
| VC12H8O5 | V(IV)O6(2-) (BOBWOE) | -244.40 | 40.15 | 29.35 | i |
| VC14N3H13O5 | V(IV)O3N3 (CAGSAE) | -206.60 | 0.27 | -12.77 | i |
| VH12O6 | V(III)O6(3+) (COLNUM) | 378.20 | -0.81 | -37.07 | i |
| VH12O6 | V(II)(H2O)6 | 30.90 | 15.55 | -6.56 | i |
| VC6O6 | V(CO)6(-) (BOBHIJ) | -265.30 | 34.06 | 3.02 | i |
| VC18H12O6 | V(IV)O6(2-) (BOBWEU) | -275.30 | 28.24 | 20.91 | i |
| VC10N2H12O8 | Vanadium(III) EDTA | -401.60 | -11.69 | -42.54 | i |
| VC4O10 | V(V)O6(3-) (AOXOVA) | -409.00 | -17.15 | -21.10 | i |
| VC4H2O10 | V(IV)O6(2-) (AOXVAN10) | -541.40 | 9.69 | 12.13 | i |
| VC4H4O10 | V(III)O6(-) (DABKEW) | -498.70 | -7.67 | -35.49 | i |
| VC6H6O10 | V(IV)O5(2-) (AJUJEU) | -551.00 | -19.72 | -18.45 | i |
| VF3 | Vanadium(III) trifluoride | -201.00 | 73.01 | 8.24 | i |
| VF4 | Vanadium(IV) tetrafluoride 2E | 0.00 | 24.86 | 0.00 | llll |
| VF5 | Vanadium(V) pentafluoride | -348.70 | 7.72 | -3.04 | i |
| VF6 | V(IV)F6 2T2g | 0.00 | 44.51 | 0.00 | llll |
| VC12N2H18SO2 | V(IV)O3N2 (BAWBUW) | -125.30 | 125.30 | 11.73 | i |
| VC10H11SO3 | VC8S (CUDNIY) | -109.00 | -10.34 | -6.35 | i |
| VC4H8S4O | V(IV)S4O(2-) (CAVWAX) | -110.60 | -16.85 | -4.27 | i |
| VC4H8S5 | V(IV)S5 (CUSPOV) | -28.80 | -28.95 | -2.04 | i |
| VC9H15S6O4 | V(V)S6O (BIRYOO10) | -209.80 | 20.02 | -6.60 | i |
| VC10H10Cl | VCp2Cl (DCPVCL) | 4.30 | -5.49 | 7.11 | i |
| VCl3 | Vanadium(III) trichloride | -72.80 | 25.28 | 13.54 | i |
| VC20N2H24Cl3O | V(III)ON2Cl3 (AFUGAJ) | -98.00 | -40.96 | -29.78 | i |
| VCl4 | Vanadium(IV) chloride | -126.00 | 32.69 | 11.88 | ggg |
| VCl4 | Vanadium(IV) tetrachloride 2E | 0.00 | 48.09 | 0.00 | llll |
| VCl4 | d2 [V(III)Cl4]- 3A2 -> 3T1 (P) | 42.88 | 11.86 | -19.51 | nnnn |
| VCl5 | Vanadium(V) pentachloride | -131.20 | 3.71 | -16.14 | i |
| V2C22N4H20O8 | V(V)2O8N4 (CEKHUV) | -352.90 | 13.89 | 41.74 | i |
| V2Cl4 | Vanadium(II) chloride, dimer | -62.70 | 46.87 | 11.34 | i |
| V2Cl6 | V2Cl6 | -170.20 | 32.56 | 9.46 | i |
| V2Cl9 | V(IV)2Cl9(-) (DOTPAD) | -350.10 | -54.68 | 4.98 | i |
| Cr | Chromium, cation | 251.00 | -14.30 | -15.01 | g |
| Cr | Chromium, atom | 95.00 | -3.35 | -0.73 | a |
| CrC10H10 | Bicyclopentadienyl chromium | 59.58 | -10.74 | 36.93 | g |
| CrC12H12 | Dibenzene chromium | 56.00 | 38.86 | 28.45 | g |
| CrN6H18 | Cr(II)(NH3)6 | 279.10 | 19.48 | 23.15 | i |
| CrC12N6H30 | Cr(III)N6(3+) (SUKFEJ) | 597.60 | -36.49 | -59.28 | i |
| CrO3 | Chromium(VI) trioxide | -68.90 | 35.45 | 9.88 | e |
| CrO3 | Chromium(V) trioxide, anion | -158.40 | -8.44 | 12.41 | g |
| CrC9H6O3 | Cr(CO)3(C6H6) | -83.72 | 3.92 | 8.31 | g |
| CrC10H8O3 | Cr(CO)3(C6H5CH3) | -90.63 | 0.12 | 2.69 | g |
| CrC10H8O3 | Cr(CO)3(C7H8) | -53.01 | -23.94 | -17.04 | g |
| CrC12H12O3 | 1,3,5-Trimethylbenzene chromium tricarbonyl | -111.40 | 0.87 | -0.78 | g |
| CrC13H8O3 | Cr(CO)3(C10H8) | -61.74 | -3.05 | -3.51 | g |
| CrC15H18O3 | Hexamethylbenzene chromium tricarbonyl | -134.20 | 5.23 | 0.55 | g |
| CrC11NH11O3 | Cr(CO)3(C6H5-NMe2) | -80.40 | -0.82 | 1.04 | g |
| CrO4 | CrO4, anion | -186.00 | 7.45 | 10.40 | g |
| CrC4O4 | Cr(CO)4, anion | -66.12 | -9.81 | -10.18 | g |
| CrC10H6O4 | Cr(CO)3(C6H5-CHO) | -114.00 | 3.88 | 7.10 | g |
| CrC10H8O4 | Cr(CO)3(Ph-O-Me) | -117.00 | -2.40 | -4.17 | g |
| CrC11H8O4 | Cr(CO)4(C7) | -73.37 | -24.91 | -25.61 | g |
| CrC16H36O4 | Cr(O-t-butyl)4 | -309.58 | 8.40 | 8.99 | g |
| CrC14N2H10O4 | Cr(CO)4(Py)2 | -92.70 | 8.09 | -5.05 | g |
| CrC14N2H20O4 | Cr(CO)4(Piperidine)2 | -189.00 | 5.14 | 22.14 | g |
| CrN4O4 | Cr(NO)4 | -32.60 | 5.52 | 11.86 | i |
| CrC5O5 | Cr(CO)5 | -150.40 | -14.34 | -19.48 | g |
| CrC10NH10O5 | Cr(CO)5(Piperidine) | -200.00 | 12.34 | 7.39 | g |
| CrH12O6 | Cr(II)(H2O)6 | 58.10 | 10.45 | -29.05 | i |
| CrC6O6 | Chromium hexacarbonyl | -217.10 | -0.18 | -13.13 | g |
| CrC4H4O10 | Cr(III)O6 (KOXACR) | -545.70 | 11.07 | -23.50 | i |
| CrC6O12 | Cr(III)O6 (AMOXCR) | -547.40 | 1.47 | -42.32 | i |
| CrF2 | Chromium difluoride | -99.00 | -13.93 | -32.57 | e |
| CrC2N2H12O2F2 | Cr(III)N2F2O2 (BUTDAV) | -142.20 | -0.87 | -22.70 | i |
| CrF5 | CrF5, anion | -417.40 | 29.10 | -27.66 | g |
| CrH2OF5 | Cr(III)F5O | -421.00 | 13.27 | 1.93 | i |
| CrF6 | Chromium(III) hexafluoride | -249.80 | -5.13 | -6.98 | i |
| NaCrO4 | NaCrO4(-) | -229.90 | 5.76 | 9.91 | g |
| CrP6F18 | Cr(PF3)6 | -1430.90 | -0.55 | -0.76 | g |
| CrC4H8S4 | Cr(II)S4 (CUWLIP) | -1.20 | -19.56 | 0.93 | i |
| CrC6H3ClO4 | Cr(CO)4ClMe (CATYOL) | -134.90 | -29.19 | 2.28 | i |
| CrCl2 | Chromium dichloride | -30.70 | 9.59 | 33.05 | e |
| CrC10H15Cl2O | CrCpCl2O (AFEHIC) | -126.00 | -16.79 | -0.17 | i |
| CrCl2O2 | Chromium dioxide dichloride | -127.00 | -6.28 | -21.19 | e |
| CrC4N3H13Cl3 | CrN3Cl3 (AMZCCR) | -106.20 | -33.02 | -3.96 | i |
| CrCl4 | Cr(II)Cl4 (BAHVIP) | -110.70 | -59.23 | -0.52 | i |
| KCrO4 | KCrO4(-) | -237.50 | 9.75 | -4.44 | g |
| Cr2 | Chromium, dimer | 148.00 | 22.41 | -24.80 | oooo |
| Cr2C10N4H10O4 | (Cp)2Cr2(NO)4 | -29.00 | -29.91 | 23.34 | i |
| Cr2C24N4H24O4 | Tetrakis(mu-(6-methyl-2(1H)-pyridinato) dichrom | -189.10 | 13.76 | -76.75 | g |
| Cr2C8H12O8 | Chromium diacetate, dimer | -476.46 | 30.84 | -8.38 | g |
| Cr2C10O10 | Cr2(CO)10 dianion | -423.90 | 39.66 | 31.17 | i |
| Mn | Manganese, cation | 239.10 | 70.43 | -14.26 | g |
| Mn | Manganese, atom | 67.70 | 0.00 | 0.00 | a |
| MnC10H10 | Bicyclopentadienyl manganese | 66.18 | -14.05 | 11.29 | g |
| MnN6H18 | Mn(II)(NH3)6 | 269.50 | 71.03 | -16.59 | i |
| MnC9H12O | Mn(CO)C8 (BUTMNC) | 11.90 | -4.11 | 10.89 | i |
| MnO2 | Manganese (IV) dioxide, anion | -62.10 | -0.15 | 26.78 | g |
| MnO3 | Manganese (V) trioxide | -127.10 | -20.15 | -0.60 | g |
| MnC8H5O3 | Cyclopentadienyl manganese tricarbonyl | -115.20 | 18.15 | 33.67 | g |
| MnC9H7O3 | Mn(CO)3C5 (HEXMNC) | -95.50 | 2.94 | 11.58 | i |
| MnO4 | Permanganate anion | -158.40 | -59.68 | -10.37 | g |
| MnCN3O4 | Mn(CO)(NO)3 | -60.64 | -91.53 | 37.66 | i |
| MnC5O5 | Mn(CO)5 | -178.00 | -5.99 | 4.25 | g |
| MnC5HO5 | Mn(CO)5H | -176.80 | -49.93 | 6.61 | g |
| MnC6H3O5 | Mn(CO)5CH3 | -179.50 | -12.62 | 0.26 | g |
| MnC11H5O5 | Mn(CO)5(C6H5) | -140.80 | -24.44 | -10.47 | g |
| MnC12H7O5 | Mn(CO)5(C6H5CH2) | -151.90 | -16.83 | -2.73 | g |
| MnH12O6 | Mn(II)(H2O)6 | 65.70 | 22.79 | -15.99 | i |
| MnC6O6 | Manganese hexacarbonyl, cation | -49.70 | -40.01 | -29.12 | i |
| MnC7H3O6 | Mn(CO)5COCH3 | -215.30 | -30.90 | -13.84 | g |
| MnC12H5O6 | Mn(CO)5(C6H5CO) | -173.20 | -28.64 | -10.05 | g |
| MnC15H21O6 | Mn(acac)3 | -285.20 | -45.33 | 17.97 | i |
| MnC10N2H12O8 | Mn(III)EDTA(-) (EDTMNK01) | -388.30 | -30.34 | -24.79 | i |
| MnC6H8O10 | Mn(III)O6(-) (KAMMND) | -543.10 | -63.20 | 5.82 | i |
| MnC7HO5F2 | Mn(CO)5C (CDFVMN) | -252.20 | -30.52 | -10.94 | i |
| MnC6O5F3 | Mn(CO)5CF3 | -330.47 | -55.73 | -33.20 | g |
| MnC7O6F3 | Mn(CO)5COCF3 | -359.70 | -38.58 | -21.27 | g |
| MnC7O7F3 | Mn(CO)4O (FACMNA) | -437.00 | -31.03 | 3.60 | i |
| MnC9H11SO2 | Mn(CO)2SCp (VALXAI) | -76.70 | 0.12 | 22.04 | i |
| MnC7H5SO4 | Mn(CO)2CpS (CPCSMN) | -125.00 | 7.36 | 5.52 | i |
| MnC7N2H12S4 | Mn(III)S4N(-) (COWHOL) | -19.90 | -69.18 | -10.98 | i |
| MnC5ClO5 | Mn(CO)5Cl | -219.50 | -28.28 | -0.52 | g |
| MnC7H10S2ClO3 | Mn(CO)3ClS2 (GEQLUJ) | -179.20 | -21.75 | 18.18 | i |
| MnH8Cl2O4 | Mn(II)(H2O)4Cl2(trans) | -263.10 | -43.05 | -7.48 | i |
| Mn2C9O9 | Mn2(CO)9 | -314.48 | -44.02 | -8.83 | g |
| Mn2C10O10 | Mn2(CO)10 | -385.90 | 26.30 | 49.11 | o |
| Fe | Iron(+) 6D(g) 4s(1)3d(6) | 281.00 | -18.61 | -18.96 | ggg |
| Fe | Iron, cation | 281.60 | -19.21 | -19.56 | g |
| Fe | Iron, 3F(g) 3d(7)4s(1) | 34.32 | -14.13 | 5.52 | g |
| Fe | Iron, atom | 99.30 | 0.00 | 0.00 | a |
| FeC10H10 | Fe(III)Cp2(+) (FERRIC) | 210.20 | 31.09 | 18.78 | i |
| FeC10H10 | Fe(C5H5)2 D5d | 57.80 | -7.48 | -8.52 | pppp |
| FeN6H18 | Fe(II)(NH3)6 | 266.40 | -37.63 | 17.78 | i |
| FeC6N6 | Fe(III)(CN)6(3-) | 289.00 | -183.81 | 48.00 | i |
| FeC6N6 | [Fe(II)(CN)6](4-) | 484.50 | -215.91 | 9.99 | i |
| FeC6N6H24 | Fe(II)(en)3 | 283.90 | -52.13 | 3.01 | i |
| FeC36N6H24 | Ferrous tris(ortho phenantholine) | 451.20 | -66.11 | -23.03 | i |
| FeO | FeO(+) | 265.00 | -5.33 | -19.02 | ggg |
| FeO | FeO | 60.00 | -19.42 | 9.22 | ggg |
| FeHO | FeOH | 32.00 | 18.15 | 22.75 | ggg |
| FeC9H12O | FeC9 (BUDFEC01) | 6.90 | -33.38 | 25.46 | i |
| FeC9H12O | FeCO(1,3-C4H6)2 | 7.70 | -34.17 | 25.14 | i |
| FeH2O2 | Fe(OH)2 | -79.00 | -1.41 | 22.54 | e |
| FeC8NH5O2 | FeCp(CO)2(CN) (ACODUR) | -12.10 | -43.41 | 2.86 | i |
| FeC9NH8O2 | FeCp(CO)2(MECN)(+) (CPACFE) | 113.20 | -32.47 | -17.00 | i |
| FeC7H6O3 | Fe(CO)3(C4H6) | -85.80 | -55.83 | 4.03 | pppp |
| FeC4O4 | Fe(CO)4(2-) | -115.10 | -31.73 | 0.52 | i |
| FeC4H2O4 | Fe(CO)4H2 | -131.00 | -52.10 | 48.32 | e |
| FeC6H4O4 | Fe(CO)4(C2H4) | -129.20 | -65.59 | -4.21 | pppp |
| FeC2N2O4 | Fe(CO)2(NO)2 | -75.00 | 1.38 | 12.67 | i |
| FeC16N5H11O4 | FeN3O2 | -53.90 | -22.68 | -0.86 | i |
| FeC5O5 | Fe(CO)5 (FOJBOV) | -173.30 | -29.94 | -13.70 | i |
| FeC7NH5O5 | FeCp(CO)2(NO3) (CNOFEA) | -89.20 | -25.84 | -5.36 | i |
| FeH12O6 | Fe(III)(Water)6 2Tg | 0.00 | 0.00 | 0.00 | qqqq |
| FeC8H2O6 | Fe(CO)3C2 (FCPENO) | -173.80 | -61.07 | -7.14 | i |
| FeC15H21O6 | Fe(II)(Acac)3 anion | -340.20 | -13.32 | 22.32 | g |
| FeC10N2H12O8 | Iron(III) EDTA | -405.60 | -19.74 | 1.53 | i |
| FeC6O12 | Fe(III)(Ox)3 | -506.70 | -39.90 | -3.66 | i |
| FeC6H3O12 | H3Fe(III)(Ox)3 | -516.80 | -0.18 | 15.38 | i |
| FeF | FeF | 11.40 | 1.92 | 10.73 | e |
| FeH10O5F | Fe(II)(H2O)5.F | -184.70 | 4.47 | -29.28 | i |
| FeF2 | FeF2 | -84.00 | -23.14 | 3.33 | ggg |
| FeF3 | FeF3 | -188.00 | 36.77 | 25.85 | ggg |
| FeF6 | Fe(III)F6 | -175.30 | -53.87 | -28.19 | i |
| FeS | FeS | 88.60 | -5.53 | 40.40 | e |
| FeC9H10SO2 | FeCpS(CO)2 (CEYTFE) | -59.30 | -28.35 | 19.81 | i |
| FeC12H14S4O2 | FeS4C2 (CIBGAV10) | -73.10 | -12.17 | -17.42 | i |
| FeH10ClO5 | Fe(II)(H2O)5.Cl | -148.40 | -15.44 | 2.11 | i |
| FeCl2 | FeCl2 | -34.00 | 22.62 | 46.61 | ggg |
| FeCl3 | FeCl3 | -60.70 | 59.16 | 31.43 | c |
| FeC6N2H18Cl3 | Fe(III)Cl3N2 (FINJIV) | -91.70 | -44.07 | -12.30 | i |
| FeCl4 | Fe(II)Cl4(2-) (GOXLUA) | -105.20 | -34.25 | 4.43 | i |
| FeCl6 | Fe(III)Cl6 | -56.50 | -56.31 | 2.21 | i |
| Fe2 | Fe2 | 180.00 | -55.27 | 47.02 | ggg |
| Fe2C9O9 | Fe2(CO)9 | -319.60 | -94.75 | -65.57 | pppp |
| Fe2Cl4 | Iron dichloride, dimer | -103.10 | 95.00 | -872.26 | g |
| Fe2Cl6 | Iron trichloride, dimer | -156.40 | 100.06 | -21.16 | g |
| Co | Cobalt, cation | 281.50 | -7.17 | 22.62 | g |
| Co | Cobalt, atom | 102.40 | -16.39 | -20.06 | a |
| CoC10H10 | Bicyclopentadienyl cobalt | 73.85 | -11.39 | -21.54 | g |
| CoC10H10 | Co(II)Cp2 (DCYPCO) | 52.00 | 8.62 | -0.82 | i |
| CoC6N6H24 | Co(III)N6(3+) (COTENC01) | 587.50 | -13.89 | -30.28 | i |
| CoC6N6H24 | Co(II)N6(2+) (QICSOK) | 280.90 | 45.05 | 4.03 | i |
| CoC9N6H15 | Co(III)C3N3 (FEFRUD) | 58.20 | -26.86 | 10.21 | i |
| CoN6H15O2 | Co(III)N6(2+) (FAMYEX) | 252.30 | -28.16 | -5.05 | i |
| CoC4O4 | Co(CO)4 | -134.30 | 4.05 | -2.51 | g |
| CoC6N4H16O4 | Co(III)N4O2(+) (AETXCO) | -93.90 | 25.48 | 19.00 | i |
| CoC6N4H16O4 | Co(III)O2N4(+) (OXENCO) | -96.00 | 26.53 | 21.22 | i |
| CoC6N6H18O4 | Co(III)N6(+) (NIXGEG) | 27.90 | 2.85 | 20.33 | i |
| CoC5O5 | Co(CO)5 cation | 4.10 | -19.50 | 29.28 | i |
| CoC9N4H19O5 | Co(III)N4CO (AMGXCO01) | -131.70 | -15.82 | 8.42 | i |
| CoH12O6 | Co(II)(H2O)6 | 58.30 | -14.66 | -22.27 | i |
| CoC6N6H20O6 | Co(III)N4O2(+) (NITNCO) | -39.20 | -23.95 | 17.64 | i |
| CoC6O12 | Co(III)(ox)3 | -542.20 | 44.84 | 9.93 | i |
| CoOF | Cobalt(III) oxide fluoride | -21.70 | 7.82 | -10.93 | i |
| CoF2 | CoF2 | -85.20 | 24.60 | 19.08 | g |
| CoF3 | Cobalt trifluoride | -139.60 | -16.24 | 2.51 | i |
| CoC10H14S4 | Co(II)S4 (TACACO10) | -11.80 | 13.89 | -10.29 | i |
| CoC9H21S6 | Co(III)S6 (MEDTCO10) | -65.70 | -3.67 | 0.47 | i |
| CoC3N3H6S6 | Co(III)S6 (TDTCCO) | -24.90 | -1.94 | 17.85 | i |
| CoCl | Cobalt(I) chloride | 78.10 | 24.26 | -26.54 | i |
| CoC4N5H19Cl | Co(III)N5Cl(2+) (ADETCO) | 254.00 | -13.15 | -3.76 | i |
| CoClO | Cobalt(III) oxide chloride | 13.80 | 11.69 | -13.52 | i |
| CoN2H10ClO2F | Co(III)(NH3)2(H2O)2ClF | -104.60 | -39.26 | -8.65 | i |
| CoCl2 | CoCl2 | -22.40 | 12.64 | 32.54 | g |
| CoC2N4H8S2Cl2 | Co(II)S2N2 (COTUCL11) | -61.20 | -7.98 | -19.20 | i |
| CoCl3 | CoCl3 | -39.10 | -1.07 | 14.55 | g |
| CoC6N3H17Cl3 | Co(III)N3Cl3 (AMPRCO) | -159.20 | -21.94 | 20.75 | i |
| CoC4N2H12SCl3 | Co(III)SN2Cl3 (CATBAA) | -128.20 | -24.33 | 10.43 | i |
| Co2C8O8 | Co2(CO)8 | -283.00 | 4.91 | 4.14 | g |
| Co2Cl4 | Cobalt dichloride, dimer | -83.80 | 27.51 | -5.85 | g |
| Ni | Nickel, cation | 276.66 | -28.93 | -10.58 | g |
| Ni | Nickel, atom | 102.80 | -16.18 | -9.27 | a |
| NiN4H12 | Ni(II)(NH3)4 | 319.50 | 38.80 | -10.20 | i |
| NiC4N4 | Ni(II)(CN)4 | 99.10 | 33.61 | -41.30 | i |
| NiC5N5 | Pentacyanonickelate(II) ion | 258.90 | -13.47 | 31.38 | i |
| NiN6H18 | Ni(II)(NH3)6 | 271.40 | 50.96 | -3.10 | i |
| NiH6O4 | cis-Ni(II)(OH)2.(H2O)2 | -180.90 | -0.71 | 6.39 | i |
| NiH6O4 | trans-Ni(II)(OH)2.(H2O)2 | -177.60 | -22.41 | 12.27 | i |
| NiH7O4 | Ni(II)(OH).(H2O)3 | -36.30 | -23.88 | 5.05 | i |
| NiH8O4 | Ni(II)(H2O)4 | 221.90 | -40.21 | -14.49 | i |
| NiC4O4 | Ni(CO)4 | -143.80 | -0.86 | 36.67 | g |
| NiC3NO4 | Ni(CO)3NO | -89.00 | -42.42 | 4.58 | i |
| NiC13NH17O4 | Ni(II)C4N (VAXSUI) | -142.30 | 40.24 | 1.80 | i |
| NiC8N4H14O4 | Ni(II)(DMG) (NIMGLO10) | -37.10 | 23.20 | -21.16 | i |
| NiH12O6 | Ni(II)(H2O)6 | 55.70 | -33.10 | -9.78 | i |
| NiH12O6 | Ni(II)O6(2+) (JERNID) | 54.40 | -31.27 | -5.35 | i |
| NiC10N2H12O8 | Nickel EDTA | -361.50 | -5.08 | -40.67 | i |
| NiCH3F | Methyl nickel(II) fluoride | -8.30 | -1.60 | -3.20 | i |
| NiOF2 | Nickel(IV) oxide difluoride | -50.80 | -10.49 | 3.64 | i |
| NiH4O2F2 | cis-Ni(II)F2.(H2O)2 | -214.20 | 3.24 | 12.19 | i |
| NiH4O2F2 | trans-Ni(II)F2.(H2O)2 | -219.40 | -8.15 | 24.35 | i |
| NiF4 | Nickel(II) tetrafluoride D4h | -211.50 | 37.02 | -1.18 | i |
| NiP4F12 | Ni(PF3)4 | -953.40 | 0.35 | -9.01 | g |
| NiC8N2H14S2 | Ni(II)S2N2 (BAEINI) | 12.20 | 0.01 | -2.35 | i |
| NiC11N2H21S2O2 | Ni complex (Square, 2S and 2N) | 72.10 | 13.42 | 24.52 | i |
| NiC4H12S2F2 | cis (Me2S)2NiF2 | -153.50 | 23.85 | 18.32 | i |
| NiC4H12S2F2 | trans (Me2S)2NiF2 | -162.50 | 19.82 | 3.15 | i |
| NiC2N3S3 | Ni(II)S2C2(-) (CUSJUV) | 62.90 | -2.30 | -23.51 | i |
| NiH8S4 | Ni(II)(H2S)4 | 383.97 | -39.74 | -84.01 | i |
| NiN4H2S4 | Ni(II)(N2S2H)2 | 95.30 | 35.02 | 25.23 | i |
| NiC8N4S4 | Ni(III)S4(-) (TROPNJ) | 92.80 | -32.49 | 29.37 | i |
| NiC4S4O4 | Ni(II)S4(2-) (TOXNIA) | -217.90 | 8.10 | 25.33 | i |
| NiC10N2H20S6 | Ni(II)S4Br2 (ZOTVUZ) | 6.40 | -5.71 | 3.99 | i |
| NiCH3Cl | Methyl nickel(II) chloride | 37.20 | -11.54 | -18.33 | i |
| NiH6ClO3 | Ni(II)Cl.(H2O)3 | -19.40 | -22.51 | -1.63 | i |
| NiCl2O | Nickel(IV) oxide dichloride | -0.50 | 36.78 | 13.53 | i |
| NiH4Cl2O2 | cis-Ni(II)Cl2.(H2O)2 | -150.90 | -16.63 | -5.69 | i |
| NiH4Cl2O2 | trans-Ni(II)Cl2.(H2O)2 | -155.30 | -8.88 | -3.73 | i |
| NiC4H12S2Cl2 | cis (Me2S)2NiCl2 | -89.20 | 4.42 | 17.38 | i |
| NiC4H12S2Cl2 | trans (Me2S)2NiCl2 | -96.40 | 11.52 | 16.66 | i |
| NiH2Cl3O | Ni(II)Cl3.H2O | -188.10 | -8.44 | -9.06 | i |
| NiCl4 | Nickel(II) tetrachloride D4h | -130.10 | 8.74 | -0.46 | i |
| Ni2C12H10O2 | Ni2(Cp)2(CO)2 | -27.00 | 18.49 | 6.06 | i |
| Cu | Copper (+) | 260.53 | -35.79 | -26.42 | c |
| Cu | Copper, atom | 80.70 | 0.00 | 0.00 | a |
| CuH | Copper Hydride | 70.00 | -7.59 | 3.14 | c |
| CuC10H14O4 | Cu(Acac)2 | -167.30 | 38.47 | 11.77 | rrrr |
| CuC10H14O4 | Cu(II)O4 (ACACCU) | -171.90 | 48.58 | -12.66 | i |
| CuC4N2H12O4 | Cu(II)O4N2 (CUAMAC) | -214.80 | -21.80 | -2.64 | i |
| CuC8N8H12O4 | Cu(III)N4(-) (BIPLUH) | -67.80 | -38.22 | -15.61 | i |
| CuH12O6 | Cu(II)(H2O)6 | 90.50 | -63.68 | -43.72 | i |
| CuC6N4H14O6 | Cu(II)O4N2 (AZNICU) | -87.70 | -4.52 | -9.13 | i |
| CuC4N6H16O6 | Cu(II)N4O2 (COPDEN) | -108.80 | -50.26 | -0.02 | i |
| CuC4O8 | Cu(II)O4(2-) (CACLIB) | -371.40 | -6.81 | -8.62 | i |
| CuF | Copper fluoride | -3.00 | 0.04 | 11.10 | e |
| CuOF | Copper(III) oxide fluoride | 23.40 | -7.86 | -4.90 | i |
| CuF2 | Copper difluoride | -63.80 | -6.05 | -17.34 | e |
| CuF3 | Copper(II) trifluoride, anion | -207.00 | 8.51 | 23.01 | g |
| CuHS | Copper hydrogen sulfide | 36.70 | -16.01 | 13.31 | i |
| CuH2S2 | Cu(SH)2 | 7.90 | 0.30 | 31.07 | i |
| CuCl | Copper chloride | 21.80 | -10.55 | -4.21 | e |
| CuCl | Copper(I) chloride | 20.00 | -8.75 | -2.41 | i |
| CuClO | Copper(III) oxide chloride | 48.40 | -10.78 | 9.30 | i |
| CuC7N2H10Cl2 | Cu(II)N2Cl2 (AEPYCC10) | -23.40 | -23.67 | 13.24 | i |
| CuC6N3H15Cl2 | Cu(II)N3Cl2 (CLAZCU) | -39.70 | -25.90 | 9.64 | i |
| CuC2H6Cl2O2 | Cu(II)O2Cl2 (CETDCU10) | -123.00 | 38.84 | -7.57 | i |
| CuC4N8H12Cl2O2 | Cu(II)Cl2O2N2 (AQCYCU) | -65.40 | -5.34 | -32.79 | i |
| CuC6H14S2Cl2 | Cu(II)Cl2S2 (BOSMIF) | -68.40 | 0.52 | -31.51 | i |
| CuCl3 | Copper(II) trichloride, anion | -128.30 | 11.06 | 10.32 | i |
| CuCl6 | Cu(II)Cl6 2Eg | 0.00 | 0.00 | - | llll |
| Cu2 | Copper dimer | 117.20 | -16.24 | -44.87 | e |
| Cu2C10N4H20O10 | Cu(II)2O10 (ACURCU02) | -503.90 | 76.70 | -6.61 | i |
| Cu2C12N2H28S2C | Cu(II)2N2O2Cl2S2 (BICTAI) | -133.80 | -32.43 | -102.53 | i |
| Cu2Cl6 | Cu(II)2Cl6(2-) (BPYCCU) | -200.30 | -0.70 | -9.49 | i |
| Cu3Cl3 | Cu3Cl3 | -61.20 | 44.38 | -3.96 | e |
| Zn | Zinc, dication | 665.10 | -10.01 | -2.66 | c |
| Zn | Zinc, cation | 247.80 | 21.48 | -1.40 | d |
| Zn | Zinc, atom | 31.17 | -3.08 | -0.67 | a |
| ZnH | Zinc hydride | 54.40 | -21.08 | -14.65 | a |
| ZnCH3 | Methyl zinc, cation | 215.10 | -16.81 | -0.98 | c |
| ZnC2H5 | Ethyl zinc | 37.70 | 10.03 | -4.23 | g |
| ZnC2H6 | Dimethyl zinc | 12.67 | -2.53 | 2.52 | c |
| ZnC4H10 | Diethyl zinc | 13.30 | -9.80 | -4.27 | g |
| ZnC4H12 | Zn(II)C4(2-) (LTMEZN) | 109.30 | -24.41 | 1.66 | i |
| ZnC6H14 | Di-n-propyl zinc | -2.90 | -3.72 | 1.30 | o |
| ZnC8H18 | Di-n-butyl zinc | -11.90 | -5.52 | 0.23 | o |
| ZnC10H22 | Di-t-butyl zinc | -28.85 | -4.24 | 2.81 | g |
| ZnN4H12 | Zn(II)N4(2+) (FUZCUY) | 293.80 | -0.92 | 4.46 | i |
| ZnC6N6H24 | Zn(II)(En)3 | 266.50 | 2.27 | 6.35 | i |
| ZnC6N6H24 | Zn(II)N6(2+) (CIBKIH) | 270.10 | -1.57 | 2.52 | i |
| ZnC12N6H30 | Zn[(C6H9)(NH2)3]2(++) | 255.60 | -0.35 | -7.36 | i |
| ZnC16N5H11O4 | ZnN3O2 | -76.00 | 2.04 | 8.57 | i |
| ZnC10H16O5 | Zn(II)O5 (ACACZM01) | -262.10 | -2.48 | -14.99 | i |
| ZnH10O6 | Zn(OH)2.(H2O)4 | -329.10 | -6.32 | -1.45 | i |
| ZnH11O6 | Zn(II)(H2O)5.OH | -196.20 | -19.74 | -5.81 | i |
| ZnH12O6 | Zn(II)(H2O)6 | 22.80 | 12.83 | 3.66 | i |
| ZnH12O6 | Zn(II)O6(2+) (ZNAQBS) | 25.20 | 10.08 | 1.26 | i |
| ZnC4H10O6 | Zn(II)O6 (ZNAQAC02) | -333.70 | -10.49 | -7.67 | i |
| ZnC10N2H12O8 | Zinc(II) (EDTA) | -408.30 | -0.05 | -12.94 | i |
| ZnSi2C8H22 | Zn(CH2SiMe3)2 | -79.00 | -3.99 | 0.92 | g |
| ZnSi4C12N2H36 | Zn[N(SiMe3)2]2 | -212.00 | 2.56 | -1.42 | g |
| ZnS | Zinc sulfide | 48.30 | -0.64 | 11.06 | cccc |
| ZnC4N2H12S2 | Zn(II)S2N2 (XUSTAG) | -35.50 | -3.66 | -1.23 | i |
| ZnC4N2H6S2O5 | Zn(II)O3S2 (GAYZIP) | -241.10 | 3.77 | 9.21 | i |
| ZnC3H9S3 | [Zn(CH3S)3](-) | -87.30 | -5.72 | 6.66 | i |
| ZnC4H12S4 | [Zn(CH3S)4](=) | -52.70 | -16.42 | -3.36 | i |
| ZnC12H22S4O2 | Zn(II)S4O2 (TEDVIH) | -103.20 | 6.39 | -3.37 | i |
| ZnC6NH14ClO3 | Zn(II)O3NCl (CEAMZN) | -171.20 | 1.44 | -3.79 | i |
| ZnCl2 | Zinc dichloride, cation | 207.70 | 6.33 | -158.61 | c |
| ZnCl2 | Zinc dichloride | -63.60 | 18.42 | 12.08 | c |
| ZnC4N2H6Cl2 | Zn(II)N2Cl2 (ZNACET) | -36.70 | -16.35 | -19.20 | i |
| ZnC5N2H14Cl2 | Zn(II)N2Cl2 (CAHGEX) | -118.90 | 7.48 | 4.88 | i |
| ZnH4Cl2O2 | Zn(II)O2Cl2 (DUCNEU) | -191.50 | 10.38 | -2.40 | i |
| ZnC4N3H9SCl2 | Zn(II)SNCl2 (CATSZN) | -53.10 | 3.10 | 1.47 | i |
| ZnC2N4H8S2Cl2 | Zn(II)S2Cl2 (CLSTUZ) | -90.70 | 0.08 | 10.67 | i |
| ZnCl4 | Zn(II)Cl4(2-) (ABDZNC20) | -184.80 | 11.95 | -2.76 | i |
| Zn2C12N4H24S8 | Zn2[S2C-NMe2]4 | -45.70 | 21.00 | 39.68 | i |
| Ga | Gallium, trication | 1390.20 | -3.88 | -6.05 | c |
| Ga | Gallium, dication | 680.50 | -4.74 | -2.00 | c |
| Ga | Gallium, cation | 202.17 | -25.08 | 1.71 | g |
| Ga | Gallium, atom | 65.40 | -4.60 | -5.94 | a |
| Ga | Gallium, anion | 57.00 | 17.37 | 2.61 | e |
| GaH | Gallium hydride | 52.70 | -9.03 | -5.94 | c |
| GaC3H9 | Trimethyl gallium | -8.60 | -4.51 | 4.40 | g |
| GaC6H15 | Triethylgallium | -14.70 | -9.30 | -9.24 | gg |
| GaC7H11 | Ga(III)C3 (DMGACP) | 24.10 | 3.58 | 4.01 | i |
| GaC12H18 | Ga(III)(C6)(+) (CUTTUG) | 126.50 | 16.86 | 4.23 | i |
| GaC12H27 | Tributylgallium | -53.00 | -0.70 | 1.03 | gg |
| GaO | Gallium oxide | 16.80 | 17.57 | -0.39 | i |
| GaHO | Gallium hydroxide | -27.40 | -23.79 | -22.57 | c |
| GaC9H11O2 | Ga(III)O2C2 (BEZHAP) | -83.40 | 11.09 | 12.73 | i |
| GaH3O3 | Ga(OH)3 | -157.00 | 12.29 | 21.80 | i |
| GaC3H9O3 | Trimethoxy gallium | -144.60 | 20.56 | 8.48 | i |
| GaC15H21O6 | Ga(III)O6 (ACACGA) | -326.10 | -7.94 | -12.65 | i |
| GaC18H12O6 | Ga(III)(ortho-C6H4O2)3(3-) | -160.70 | -5.21 | -17.43 | i |
| GaC10N2H12O8 | Gallium (III) EDTA | -442.90 | 17.39 | -5.14 | i |
| GaC10N2H15O9 | Ga(III)(EDTA) (EDTAGA01) | -430.00 | 4.71 | -4.98 | i |
| GaC6O12 | Ga(III)O6(3-) (COKFIR) | -546.10 | 14.76 | -5.00 | i |
| GaF | Gallium fluoride | -60.21 | -8.79 | 0.79 | c |
| GaC2H6F2 | Ga(III)C2F2(-) (CUPQUZ) | -210.70 | -12.50 | 3.21 | i |
| GaC2NH6F2 | [Ga(III)F2.(Me2N)](+) | 60.10 | -0.57 | 2.29 | i |
| GaF3 | Gallium trifluoride | -203.90 | 9.95 | 15.08 | i |
| GaF6 | Ga(III)F6(3-) (BUYFOQ01) | -258.40 | -33.61 | -12.35 | i |
| GaC3H9SO2 | Ga(CH3O)2(CH3S) | -115.20 | 10.76 | 5.40 | i |
| GaH2SF2 | [Ga(III)F2](+).H2S | 53.50 | -10.32 | 1.06 | i |
| GaC15N3H30S6 | Ga(III)S6 (EDTCGA01) | -71.20 | 8.70 | 4.74 | i |
| GaCl | Gallium chloride | -19.10 | 2.88 | -5.34 | c |
| GaC5N2H15Cl2 | Ga(III)CNCl2 (AFAJUM) | -103.50 | -1.48 | -4.89 | i |
| GaC10N2H23Cl2 | Ga(III)N2Cl2 (ABISOT) | -129.40 | 2.12 | -8.19 | i |
| GaCl3 | Gallium trichloride | -107.00 | 15.83 | 2.92 | c |
| GaNH3Cl3 | Gallium trichloride - ammonia complex | -150.10 | 19.47 | 14.28 | c |
| GaCl4 | Ga(III)Cl4(-) (AMIFIL) | -230.50 | 3.82 | -5.71 | i |
| Ga2 | Gallium, dimer | 104.80 | -14.31 | -3.18 | c |
| Ga2C14N4H26 | Ga(III)2N4C4 (DMPZGA) | -17.70 | 1.65 | -3.65 | i |
| Ga2C10N2H24O2 | Ga(III)2N2O2C4 (BARNEO) | -93.10 | -7.60 | 4.85 | i |
| Ga2C6H12O4 | Ga(II)2O4C4 (DMGAOX) | -247.80 | 14.12 | 21.95 | i |
| Ga2S | Ga2S | 5.00 | 25.79 | 8.85 | cccc |
| Ga2Cl6 | Gallium trichloride, dimer | -233.10 | 16.81 | 0.13 | c |
| Ge | Germanium, atom | 89.50 | 0.00 | 0.00 | a |
| GeH4 | Germane | 21.70 | 3.43 | -4.35 | c |
| GeC | Germanium carbide | 151.00 | 30.48 | 9.89 | c |
| GeC3H9 | Trimethylgermanium, cation | 165.00 | 8.64 | -15.20 | ssss |
| GeC3H9 | Trimethylgermanium | 2.20 | -7.75 | 6.75 | ssss |
| GeC4H12 | Tetramethylgermanium | -32.00 | 6.41 | 9.18 | ssss |
| GeC7H18 | t-Butyltrimethylgermane | -55.70 | 8.12 | 15.16 | ssss |
| GeC8H20 | Tetraethylgermanium | -38.60 | -12.38 | -2.46 | gg |
| GeC12H28 | Tetrapropylgermanium | -54.20 | -17.43 | -7.77 | gg |
| GeC24H20 | Tetraphenylgermanium | 106.50 | -8.64 | -13.34 | gg |
| GeC26H20 | Triphenyl phenylethynyl germanium | 138.40 | 20.07 | 6.23 | g |
| GeC28H28 | Tetrabenzyl germanium | 92.80 | -35.42 | -24.08 | g |
| GeC5NH15 | Dimethylaminetrimethylgermane | -29.10 | 8.05 | 7.39 | ssss |
| GeO | Germanium oxide | -11.04 | 21.66 | 4.20 | c |
| GeC5H14O | Ethoxytrimethylgermane | -87.80 | 11.73 | 11.37 | ssss |
| GeC4H12O4 | Tetramethoxygermanium | -192.10 | -10.86 | -9.90 | qqq |
| GeC8H20O4 | Tetraethoxygermanium | -230.80 | -6.36 | -6.17 | i |
| GeC15H21O6 | GeO6(+) (ACACGE) | -168.70 | -51.21 | -14.33 | i |
| GeF | Germanium fluoride | -8.00 | -8.66 | -8.93 | c |
| GeC6NH12O3F | GeNO3F (GAQMEQ) | -215.30 | -6.19 | -5.26 | i |
| GeC12H8O4F | GeN4F(-) (BEGLII) | -278.10 | -0.33 | 8.49 | i |
| GeF2 | Germanium difluoride | -121.00 | 13.55 | -6.63 | c |
| GeC14N2H24O2F2 | GeC2O2F2 (LIBZAX) | -270.00 | 11.82 | 3.92 | i |
| GeF4 | Germanium tetrafluoride | -284.40 | -0.45 | 0.66 | tttt |
| GeC10N2H10F4 | GeF4N2 (HUMCOH) | -252.30 | 21.09 | 15.20 | i |
| GeF6 | GeF6(2-) (IWOQOA) | -436.30 | 63.07 | 1.37 | i |
| GeC3F11 | GeC3F2(-) (FEXFUJ) | -684.00 | 23.42 | -18.31 | i |
| GeC6N2H6S2 | GeC2S2 (ASOWAG) | 76.50 | -4.46 | -11.87 | i |
| GeCl | Germanium chloride | 37.10 | -18.33 | -16.34 | c |
| GeC3H9Cl | Trimethylchlorogermane | -63.80 | 10.95 | 8.56 | ssss |
| GeC12H8ClO4 | GeO4Cl(-) (CLDXGE) | -237.60 | -4.74 | 4.75 | i |
| GeC12H8S2ClO2 | GeS2O2Cl(-) (CUTKOR) | -155.90 | -13.99 | -15.08 | i |
| GeCl2 | GeCl2 (DIOXGC) | -58.10 | 9.84 | 10.98 | i |
| GeCl2 | Germanium dichloride | -42.00 | -5.62 | -3.82 | c |
| GeC4H8S3Cl2 | GeCl2S2 (CTTGER) | -89.10 | 9.22 | 9.02 | i |
| GeCl3 | GeCl3(-) (FASSUO) | -165.20 | -3.48 | 4.73 | i |
| GeC3H5Cl3O2 | GeCCl3 (BOSBIU01) | -201.80 | 2.24 | 7.34 | i |
| GeCl4 | Germanium tetrachloride, cation | 156.80 | 5.79 | -0.12 | c |
| GeCl4 | Germanium tetrachloride | -118.50 | 6.68 | -2.11 | c |
| Ge2 | Germanium, dimer | 113.10 | 40.59 | 15.54 | c |
| Ge2H6 | Digermane | 38.80 | -0.84 | -9.69 | c |
| Ge2C6H18 | Hexamethyl digermane | -41.10 | 2.37 | 11.53 | i |
| Ge2C12H30 | Hexaethyl digermane | -60.30 | -15.52 | 3.94 | i |
| Ge2C36H30 | Hexaphenyldigermane | 156.70 | -20.58 | -16.89 | g |
| Ge2C6H18O | Bis(trimethylgermanium) oxide | -127.00 | 23.57 | 25.90 | ssss |
| Ge2C36H30O | (C6H5)3Ge-O-Ge(c6h5)3 | 61.90 | 13.77 | 15.52 | g |
| Ge2C4H4Cl4 | Ge2C4Cl4 (CGECHD10) | -82.00 | 6.47 | -15.68 | i |
| Ge3H8 | Trigermane | 54.20 | -6.14 | -14.57 | c |
| Ge3C3H6Cl6 | Ge3C3Cl6 (FITGOF) | -217.20 | 25.76 | 5.06 | i |
| As | Arsenic, dication | 731.30 | 154.45 | -28.28 | c |
| As | Arsenic, cation | 298.64 | 13.69 | -7.73 | g |
| As | Arsenic, atom | 72.30 | 0.00 | 0.00 | a |
| AsH3 | Arsine | 15.88 | -19.38 | -4.50 | c |
| C3AsH9 | Trimethylarsine | 2.80 | 6.58 | 2.35 | o |
| C4AsH12 | As(V)C4(+) (MASINC10) | 135.10 | 14.82 | 10.87 | i |
| C6AsH15 | Triethylarsine (DFT) | -16.20 | 20.87 | 14.31 | i |
| C18AsH15 | Triphenylarsine | 97.60 | 9.71 | 1.56 | gg |
| AsN | Arsenic nitride | 80.60 | -0.84 | 6.07 | i |
| AsNH4 | AsH2-NH2 | 30.20 | -17.98 | -4.60 | i |
| C3AsNH6 | As(III)C3 (CNMARS) | 45.00 | -9.97 | -9.94 | i |
| C3AsH9O | As(V)C3O (ASOXCA) | -30.80 | 7.49 | 23.95 | i |
| AsH3O3 | As(OH)3 | -130.60 | -6.16 | -12.78 | i |
| C3AsH9O3 | Trimethyl arsenite | -131.10 | 19.86 | 6.10 | o |
| C6AsH7O3 | As(V)O3C (ARSACP) | -79.90 | -2.69 | 3.59 | i |
| C6AsH15O3 | Triethyl arsenite | -156.80 | 21.02 | 7.46 | o |
| C9AsH21O3 | Tri-n-propyl arsenite | -173.70 | 22.31 | 10.23 | o |
| AsH2O4 | As(V)O4(-) (DAYQAV) | -194.70 | -5.74 | 1.84 | i |
| C4AsH9O5 | As(V)O5 (HTOASP) | -195.10 | 13.05 | -6.19 | i |
| AsF3 | Arsenic trifluoride | -187.80 | 23.72 | 17.24 | c |
| AsF5 | Arsenic pentafluoride | -295.60 | 5.90 | -11.85 | cccc |
| AsF6 | As(V)F6(-) (BONMOG) | -447.60 | 4.00 | 3.27 | i |
| AsS | Arsenic sulfide | 48.50 | -16.13 | 10.32 | cccc |
| C4AsN2H10Cl | As(III)N2Cl (LEWVIS) | -3.80 | 10.68 | 0.57 | i |
| AsCl3 | Arsenic trichloride | -62.50 | 2.87 | -6.95 | c |
| C3AsNH9Cl3 | As(III)NCl3 (ASCTMA) | -83.80 | 2.39 | 7.12 | i |
| AsCl5 | Arsenic pentachloride | -65.10 | -11.15 | -0.15 | i |
| As2 | Arsenic, dimer | 53.11 | 5.76 | -4.95 | c |
| C2As2H6 | AsAsC (ARSMET) | 32.10 | 9.39 | 6.09 | i |
| As2O2F8 | As(V)F4O2(2-) (PYDFAS) | -627.60 | -1.72 | -0.04 | i |
| C4As2F12 | As(III)2C4 (HIRCIU) | -624.10 | -16.84 | 3.14 | i |
| C4As2H12S2 | As(V)(III)C4S2 (DMSARS) | -9.40 | 6.86 | 17.87 | i |
| As3 | Arsenic, trimer | 62.48 | -1.40 | 4.32 | cccc |
| C5As3H9S3 | As(III)S2C (MARSTA) | 4.90 | -4.29 | -19.16 | i |
| As4 | Arsenic, tetramer | 34.39 | 1.27 | 17.76 | c |
| C2As4H4O4 | As(III)O2C (ASOXAD) | -118.00 | -32.91 | -12.26 | i |
| As4O6 | As4O6 | -254.00 | -28.94 | 2.47 | i |
| C5As5H15 | As(III)As2C (ASMETH) | 19.70 | -34.50 | -23.22 | i |
| Se | Selenium, cation | 276.49 | -32.56 | -31.01 | g |
| Se | Selenium, atom | 54.30 | 0.00 | 0.00 | a |
| H2Se | Hydrogen selenide | 3.80 | -11.27 | -6.61 | i |
| C4H10Se | Diethylselenium | -21.90 | -3.21 | 8.18 | i |
| NH3Se | SeH-NH2 | 20.40 | -14.66 | 4.03 | i |
| SeO2 | Selenium dioxide | -28.70 | -6.99 | 13.73 | i |
| SeF4 | Selenium tetrafluoride | -191.20 | -16.96 | 3.94 | i |
| SeF6 | Selenium hexafluoride | -255.50 | 9.05 | -1.06 | i |
| SiSe | Silicon selenide | 48.50 | 5.54 | -0.67 | cccc |
| SeCl2 | Selenium dichloride | -8.00 | -2.50 | -6.24 | cccc |
| ZnSe | Zinc selenide | 56.70 | -35.15 | 0.78 | cccc |
| AsSe | Arsenic selenide | 49.50 | 10.33 | -0.05 | cccc |
| CSe2 | Carbon diselenide | 51.00 | 6.18 | -4.08 | i |
| C12H10Se2 | (C6H5)-Se-Se-(C6H5) | 56.72 | 1.69 | -4.77 | g |
| C14H14Se2 | C6H5-CH2-Se-Se-CH2-C6H5 | 52.20 | -14.98 | -6.97 | i |
| Se3 | Selenium, trimer | 42.10 | 2.79 | 0.55 | cccc |
| Se4Cl16 | Se4Cl16 | -184.20 | 4.55 | 0.92 | i |
| Br | Bromine, cation (Br(+)) | 273.18 | 5.42 | 12.79 | g |
| Br | Bromine, atom | 26.74 | -2.62 | -1.21 | a |
| Br | Bromide, anion | -52.30 | -5.59 | -2.83 | e |
| HBr | Hydrogen bromide, cation | 261.10 | -24.00 | -24.37 | uuuu |
| HBr | Hydrogen bromide | -8.71 | 4.63 | -7.02 | e |
| LiBr | Lithium bromide | -36.80 | 1.46 | -1.34 | vvvv |
| BeBr | Beryllium bromide | 28.70 | 1.99 | -9.01 | e |
| BBr | Boron bromide | 56.90 | 6.89 | -10.04 | h |
| CH3Br | Bromomethane | -9.10 | 1.64 | 3.45 | o |
| C2H3Br | Bromoethylene | 18.71 | -1.82 | -1.37 | o |
| C2H5Br | Bromoethane | -15.20 | 1.22 | 2.18 | o |
| C3H5Br | 3-Bromopropene | 10.90 | 0.18 | 0.31 | wwww |
| C3H7Br | 1-Bromopropane | -20.50 | 1.44 | 2.30 | o |
| C3H7Br | 2-Bromopropane | -23.50 | 2.19 | 1.63 | xxxx |
| C6H5Br | Bromobenzene | 25.20 | 0.99 | 0.45 | o |
| C10H7Br | 1-Bromonaphthalene | 41.66 | 2.58 | 0.99 | g |
| C10H7Br | 2-Bromonaphthalene | 41.97 | 1.28 | -0.22 | g |
| C12H25Br | 1-Bromo-dodecane | -64.50 | -0.33 | 1.39 | g |
| C16H33Br | 1-Bromo-hexadecane | -83.70 | -1.54 | 0.58 | g |
| CNBr | Cyanogen bromide | 43.30 | -3.04 | -8.24 | o |
| C2N2H3Br | 3-Bromo-3-methyldiazirine | 69.60 | 20.52 | 9.62 | g |
| LiC15N3H15Br | Li(I)N3Br (JEPROL) | 5.90 | 3.30 | 3.19 | i |
| LiC21N3H27Br | Li(I)N3Br (GAJYEV) | -41.90 | -12.67 | -0.53 | i |
| C14N7H21Br | (MeCN)7.Br(-) | 7.00 | -0.72 | 17.54 | g |
| BrO | Bromine oxide | 30.06 | 2.39 | -0.30 | uuuu |
| HBrO | Hypobromous acid | -20.00 | 1.11 | -1.56 | yyyy |
| C2H3BrO | Acetyl bromide | -45.60 | 0.47 | 1.03 | o |
| C7H5BrO | Benzoyl bromide | -11.60 | 2.59 | 3.73 | o |
| NBrO | Nitrosyl bromide | 19.63 | 6.07 | -19.72 | e |
| LiC8H20BrO4 | Li(I)O4Br (CESJUF) | -254.70 | 11.25 | 5.92 | i |
| LiH10BrO5 | Li(+)(H2O)5.Br | -359.00 | -36.56 | -7.03 | i |
| BrF | Bromine fluoride | -14.00 | -10.18 | -11.94 | e |
| BBrF2 | Bromodifluoroborane | -196.00 | 0.44 | 2.85 | ccc |
| CHBrF2 | Bromodifluoromethane | -101.60 | 4.17 | 5.82 | g |
| C2H3BrF2 | 1-Bromo-1,1-difluoroethane | -113.36 | -0.31 | 3.36 | g |
| BrF3 | Bromine trifluoride | -61.10 | 6.96 | -7.58 | e |
| CBrF3 | Bromotrifluoromethane | -155.10 | 0.53 | 4.90 | e |
| C2H2BrF3 | 1-Bromo-2,2,2-trifluoroethane | -166.00 | 2.39 | 0.46 | g |
| BrF5 | Bromine pentafluoride | -102.50 | 25.96 | 21.17 | e |
| C6BrF5 | Bromopentafluorobenzene | -191.30 | 3.23 | 1.93 | g |
| NaBr | Sodium bromide | -34.20 | -2.21 | -3.38 | c |
| MgBr | Magnesium bromide | -8.40 | 49.03 | 5.68 | e |
| MgC10H25BrO2 | Mg(II)CBrO2 (EMGBRE10) | -192.60 | -7.39 | -6.98 | i |
| SiBr | Silicon bromide | 50.00 | 23.34 | 4.36 | c |
| SiH3Br | Bromosilane | -15.30 | -2.16 | -2.38 | zzzz |
| SiC3H9Br | Trimethylbromosilane | -70.00 | 3.56 | 5.38 | o |
| Si4C9H21Br | SiC3Br (BRMSAD) | -140.10 | 3.28 | -14.78 | i |
| PBr | Phosphorus bromide | 43.00 | -0.12 | -6.86 | ccc |
| BrCl | Bromine chloride, cation | 260.00 | -6.12 | -9.44 | c |
| BrCl | Bromine chloride | 3.50 | 5.86 | 1.28 | e |
| CH2BrCl | Bromochloromethane | -4.80 | -3.12 | 0.04 | g |
| C2H4BrCl | 1-Bromo-1-chloroethane | -19.40 | 0.52 | 2.95 | g |
| C9NH5BrClO | 5-Chloro-8-bromo-8-hydroxyquinoline | -3.47 | -0.16 | 4.47 | g |
| CBrCl3 | Trichlorobromomethane | -9.30 | 0.01 | 5.76 | o |
| KBr | Potassium bromide | -43.04 | 6.24 | -1.30 | c |
| KH10BrO5 | K(+)(H2O)5.Br | -351.90 | -42.00 | 0.28 | i |
| CaHBrO | Calcium hydroxide bromide | -111.00 | 10.81 | -0.04 | kkkk |
| CaH10BrO5 | Ca(++)(H2O)5.Br | -253.40 | 2.24 | -3.91 | i |
| ScBr | Scandium(I) bromide | 24.67 | 3.54 | -3.28 | i |
| ScBrO | Scandium(III) oxide bromide | -91.38 | -7.62 | 0.87 | i |
| MnC5BrO5 | Mn(CO)5Br | -210.90 | -23.03 | -0.22 | g |
| FeC6H5BrO3 | FeC6Br (ALCFEA) | -110.80 | -63.35 | -8.84 | i |
| FeH10BrO5 | Fe(II)(H2O)5.Br | -137.90 | 1.65 | -3.83 | i |
| CoBr | Cobalt(I) bromide | 86.40 | 9.51 | -25.35 | i |
| CoBrO | Cobalt(III) oxide bromide | 19.90 | 10.63 | -2.27 | i |
| CoC4N4H8BrO5 | Co(III)N4BrO (BUKPIG) | -99.60 | -26.99 | -20.59 | i |
| NiCH3Br | Methyl nickel(II) bromide | 24.65 | -25.35 | -1.34 | i |
| NiC8N2H20S3Br | Ni(II)S3N2Br(+) (BRUCUB) | 75.10 | 29.83 | -10.26 | i |
| CuBr | Copper(I) bromide | 24.80 | -20.21 | -8.77 | i |
| CuBrO | Copper(III) oxide bromide | 53.40 | 37.35 | -12.85 | i |
| CuC8N2H20S3Br | Cu(II)S3N2Br(+) (BRUCUA) | 103.00 | 14.19 | -2.29 | i |
| ZnC12N4H30Br | Zn(II)N4Br(+) (DAEAZN) | 68.30 | -13.81 | -5.76 | i |
| GaBr | Gallium bromide | -11.70 | 16.04 | 5.09 | c |
| GeBr | Germanium bromide | 56.30 | -20.38 | -13.84 | c |
| GeC3H9Br | Trimethylbromogermane | -53.10 | 14.68 | 16.26 | ssss |
| GeC6NH12BrO3 | GeO3Br (BUWCUR) | -162.90 | -10.30 | -5.94 | i |
| GeC12H8BrO4 | GeO4Br(-) (CUTLAE) | -226.60 | 1.37 | 10.91 | i |
| GeC5NH12S2Br | GeC2S2Br (KADKOP) | -46.10 | 22.70 | 20.89 | i |
| C12AsH10Br | As(III)C2Br (BROPAR) | 55.00 | 3.89 | -0.82 | i |
| C5AsNH10S2Br | As(III)BrS2(+) (EDTCAS) | 146.00 | 8.11 | 3.52 | i |
| C6H15SeBr | Et3SeBr | -30.10 | 6.91 | 1.72 | i |
| Br2 | Bromine, cation (Br2(+)) | 253.50 | -5.02 | -7.01 | uuuu |
| Br2 | Bromine | 7.40 | 1.07 | -4.90 | e |
| Li2Br2 | Lithium bromide, dimer | -119.70 | 7.16 | 9.80 | e |
| BeBr2 | Beryllium dibromide | -54.80 | 17.03 | -3.24 | e |
| BHBr2 | Dibromoborane (1) | -25.00 | -3.00 | -0.65 | g |
| CH2Br2 | Dibromomethane | -3.53 | 4.32 | 6.33 | aaaaa |
| C2H4Br2 | 1,1-Dibromoethane | -9.80 | 2.09 | 2.34 | g |
| C4H8Br2 | 1,4-Dibromobutane | -20.55 | 1.37 | 1.11 | g |
| Li2C12N4H32Br2 | Li(I)2Br2N4 (SAJVEE01) | -178.60 | 0.98 | 0.68 | i |
| CBr2O | Carbonyl bromide | -20.10 | -7.35 | -5.62 | o |
| BeC8H20Br2O2 | Be(II)O2Br2 (QQQDPY01) | -224.40 | 11.43 | 5.88 | i |
| Li2C12H24Br2O4 | Li(I)2Br2O4 (DECXEO01) | -388.50 | -10.21 | -1.63 | i |
| BBr2F | Dibromofluoroborane | -123.00 | 0.59 | 5.17 | g |
| C2Br2F4 | 1,2-Dibromotetrafluoroethane | -189.00 | -4.27 | 4.52 | xxxx |
| Na2Br2 | Sodium bromide, dimer | -116.24 | -5.06 | 1.67 | g |
| MgBr2 | Magnesium dibromide | -72.40 | 21.93 | 3.55 | e |
| MgC8H20Br2O2 | Mg(II)O2Br2 (MGBEET) | -238.20 | 6.11 | -6.58 | i |
| MgC10H22Br2O5 | Mg(II)O5Br2 (GUPJAC) | -329.40 | -3.16 | -15.58 | i |
| SiBr2 | Silicon dibromide | -9.60 | -0.90 | 1.11 | uuu |
| SiH2Br2 | Dibromosilane | -43.20 | -3.49 | -1.31 | uuu |
| Si2C2H8Br2 | SiH2CBr (ZUHPIB) | -64.10 | 2.32 | 2.49 | i |
| SBr2 | Sulfur dibromide | -3.00 | 11.95 | 0.03 | cccc |
| S2Br2 | Dibromine disulfide | 7.40 | 0.84 | -8.60 | cccc |
| K2Br2 | Potassium bromide, dimer | -129.20 | 15.89 | 3.26 | g |
| CaBr2 | Calcium dibromide | -92.00 | 28.19 | 6.48 | g |
| CaC12N2H18Br2O | Ca(II)N2O2Br2 (TAPKEA) | -211.40 | 12.06 | 3.98 | i |
| TiBr2 | Titanium dibromide | -42.80 | 17.23 | 7.93 | g |
| MnBr2O | Manganese(IV) oxide dibromide | -37.00 | -10.55 | 6.92 | i |
| MnH8Br2O4 | Mn(II)(H2O)4Br2(trans) | -244.30 | -48.83 | -0.88 | i |
| FeH8Br2O4 | Fe(II)Br2.4(H2O) | -248.80 | -12.21 | -44.53 | i |
| NiC4H12S2Br2 | cis (Me2S)2NiBr2 | -70.80 | 8.56 | 13.48 | i |
| NiC4H12S2Br2 | trans (Me2S)2NiBr2 | -77.10 | 5.50 | 16.58 | i |
| CuC6N2H16Br2 | Cu(II)N2Br2 (BTMECU) | -38.90 | 4.20 | 7.30 | i |
| CuC7N2H10Br2 | Cu(II)N2Br2 (BAEPYC) | -6.60 | 50.32 | 0.76 | i |
| CuC6N3H15Br2 | Cu(II)N3Br2 (BAZNCU) | -23.90 | 5.39 | 0.67 | i |
| ZnC5N2H14Br2 | Zn(II)N2Br2 (CAHGIB) | -100.20 | 13.23 | 2.55 | i |
| ZnH4Br2O2 | Zn(II)O2Br2 (CARYUP) | -171.20 | 9.06 | -4.48 | i |
| GeBr2 | Germanium dibromide | -15.00 | 2.96 | 13.50 | c |
| C14As2H14Br2 | As(V)C2Br3 (DMEASB) | 78.30 | 6.33 | 2.26 | i |
| SeBr2 | Selenium dibromide | -5.00 | -0.45 | 0.04 | cccc |
| BBr3 | Boron tribromide | -49.10 | -4.61 | -0.59 | h |
| CHBr3 | Bromoform | 4.40 | 5.09 | 7.99 | aaaaa |
| C2H3Br3 | 1,1,1-Tribromoethane | -1.10 | 0.77 | 1.16 | g |
| C6NH4Br3 | 2,4,6-Tribromoaniline | 38.00 | -4.83 | -16.17 | g |
| AlBr3 | Aluminum tribromide | -98.10 | 7.62 | -2.15 | e |
| SiHBr3 | Tribromosilane | -72.50 | -2.59 | 0.29 | zzzz |
| PBr3 | Phosphorus tribromide | -34.90 | 0.78 | -12.05 | e |
| PBr3O | Phosphorus oxybromide | -97.00 | -2.13 | 3.08 | e |
| ScBr3 | Scandium tribromide | -134.03 | 34.60 | 7.04 | i |
| TiBr3 | Titanium tribromide | -89.60 | 4.95 | -1.67 | g |
| VBr3 | Vanadium(III) tribromide | -43.50 | 6.97 | 14.55 | i |
| CrC6N3H15Br3 | Cr(III)Br3N3 (MAMLER) | -50.60 | -4.73 | 15.30 | i |
| CuBr3 | Copper(II) tribromide, anion | -109.40 | 19.01 | 14.31 | i |
| AsBr3 | Arsenic tribromide | -31.57 | -5.46 | 1.91 | cccc |
| C6AsH4Br3 | As(III)CBr2 (FAFWAK) | 14.60 | -0.43 | -0.31 | i |
| Mg2Br4 | Magnesium dibromide, dimer | -183.50 | 40.31 | 13.17 | e |
| Al2C4N2H12Br4 | Al(III)Br2N2 (BRMAAL) | -225.70 | 90.49 | -1.98 | i |
| SiBr4 | Silicon tetrabromide | -99.30 | -4.53 | 0.36 | c |
| TiBr4 | Titanium tetrabromide | -131.50 | 3.47 | 1.40 | g |
| VBr4 | vanadium(V) tetrabromide | 91.50 | 28.01 | 14.56 | i |
| VBr4 | Vanadium(IV) bromide | -80.50 | -11.46 | 6.29 | c |
| VBr4O | V(V)Br4O(-) (BEVXIJ) | -211.60 | -5.68 | -1.60 | i |
| V2Br4 | V2Br4 | -27.30 | -2.02 | -16.53 | i |
| CrC4H8Br4O4 | Cr(II)Br4O2(2-) (CAGCIW) | -315.20 | -37.10 | -30.52 | i |
| FeBr4 | Fe(III)Br4(-) (EPYMBF) | -125.80 | 6.68 | 12.66 | i |
| Fe2Br4 | Iron dibromide, dimer | -60.50 | 71.30 | -7.99 | g |
| NiBr4 | Nickel(II) tetrabromide D4h | -107.80 | -5.77 | -9.06 | i |
| CuBr4 | Cu(II)Br4(2-) (AHUVUU) | -101.80 | -35.65 | -2.89 | i |
| Cu2Br4 | Cu(I)2Br4(2-) (CEYWAE) | -127.70 | -26.19 | 0.85 | i |
| Cu2C10N2H10Br4 | Cu(II)2N2Br4 (BPYRCU) | -3.20 | -11.05 | -14.41 | i |
| ZnBr4 | Zn(II)Br4(2-) (BEYNUO) | -155.10 | 16.42 | 2.50 | i |
| GaBr4 | Ga(III)Br4(-) (AGOGAE) | -188.50 | -0.79 | -7.08 | i |
| Ga2C10N2H10Br4 | Ga(III)2N2Br4 (BAWVEA) | -93.20 | -0.17 | 3.45 | i |
| GeBr4 | Germanium tetrabromide | -71.70 | 13.39 | 14.09 | c |
| GeC14N2H18Br4 | GeN2Br4 (BOMQOJ) | -60.80 | -12.91 | -17.82 | i |
| C2Br6 | Hexabromoethane | 31.80 | -7.82 | -2.86 | g |
| Al2Br6 | Aluminum tribromide dimer | -224.00 | 196.93 | 1.48 | e |
| Ge2C3H4Br6O2 | Ge2Br6C (COJLOC) | -173.20 | -11.77 | -7.15 | i |
| SeBr6 | SeBr6(=) | -118.90 | 17.20 | -0.14 | i |
| As2Br8 | As(III)Br5(2-) (CODDEE) | -207.60 | -14.25 | -0.04 | i |
| Cu4Br10 | Cu(II)4Br10(2-) (CIVNAW10) | -248.80 | 46.89 | 13.20 | i |
| Kr | Krypton, atom | 0.00 | 0.00 | 0.00 | a |
| Rb | Rubidium, cation | 115.90 | -1.27 | -12.44 | d |
| Rb | Rubidium, atom | 19.60 | 0.00 | 0.00 | a |
| RbCH3 | Methyl rubidium | 23.70 | -10.75 | -10.77 | i |
| RbBO2 | RbBO2 | -160.70 | 7.88 | 4.42 | c |
| RbF | Rubidium fluoride | -79.20 | -14.39 | -22.14 | c |
| RbCl | Rubidium chloride, cation | 142.80 | -2.27 | -15.33 | c |
| RbCl | Rubidium chloride | -54.70 | 2.01 | -6.56 | c |
| RbBr | Rubidium bromide, cation | 140.80 | -9.12 | -17.50 | c |
| RbBr | Rubidium bromide | -43.70 | -1.27 | -7.09 | c |
| Rb2 | Rubidium, dimer | 27.10 | -23.64 | -16.67 | e |
| Rb2F2 | Rubidium fluoride, dimer | -200.70 | -12.54 | -38.26 | i |
| Rb2Cl2 | Rubidium chloride, dimer | -149.00 | 6.14 | -17.78 | i |
| Rb2Br2 | Rubidium bromide, dimer | -129.60 | -4.73 | -13.90 | i |
| Sr | Strontium, dication | 427.90 | -45.40 | -14.03 | c |
| Sr | Strontium, cation | 170.40 | -34.49 | 3.00 | d |
| Sr | Strontium, atom | 39.10 | 0.00 | 0.00 | a |
| SrC2H6 | Dimethyl strontium | 28.40 | 5.33 | -17.15 | i |
| SrC28N2H32 | Sr(II)(Cp)2N2 (TEYYEB) | 22.30 | 30.45 | 22.20 | i |
| SrC22N4H42 | Sr(II)N4 (WAGCIR) | -76.60 | -1.07 | -20.47 | i |
| SrC8N8H32 | Sr(II)N8(2+) (TAQNAA) | 165.60 | 43.69 | 3.91 | i |
| SrO | Strontium oxide | -3.20 | 3.37 | 1.24 | e |
| SrH2O2 | Strontium di-hydroxide | -142.40 | -37.32 | 10.15 | e |
| SrH12O6 | Sr(II)(H2O)6 | -87.10 | -59.99 | 16.20 | i |
| SrC12N2H30O6 | Sr(II)O6N2(2+) (SUTZIQ) | -64.00 | -34.19 | -8.75 | i |
| SrH16O8 | Sr(II)O8(2+) (POXKOC) | -212.70 | -72.86 | -0.19 | i |
| SrC12N6H36O9 | Sr(II)O9(2+) (WAZFUY) | -217.70 | -142.55 | -20.63 | i |
| SrC10H30O10 | Sr(II)O8(2+) (NASYEL) | -276.80 | -75.27 | 4.81 | i |
| SrF | Strontium fluoride | -69.00 | -18.29 | -1.60 | c |
| SrH10O5F | Sr(II)(H2O)5.F | -298.60 | -51.29 | 1.78 | i |
| SrF2 | Strontium difluoride | -182.70 | -25.84 | -1.46 | c |
| SrH8O4F2 | cis-Sr(II)(H2O)4.F2 | -455.70 | -28.33 | 9.88 | i |
| SrC20H16O8F12 | Sr(II)O8(2-) (RIZHAJ) | -1130.80 | -68.15 | -16.41 | i |
| SrS | Strontium sulfide | 25.86 | -17.20 | 0.73 | e |
| SrC28H42S2O4 | Sr(II)O4S2 (YUGMOC)a | -233.00 | -27.22 | -10.57 | i |
| SrC10N2H20S2O6 | Sr(II)O6N2 (FUYDAE) | -314.10 | -28.91 | 8.28 | i |
| SrCl | Strontium chloride | -30.21 | -4.50 | -7.48 | c |
| SrH10ClO5 | Sr(II)(H2O)5.Cl | -265.30 | -52.43 | -3.72 | i |
| SrCl2 | Strontium dichloride, cation | 109.00 | 20.29 | 13.36 | c |
| SrCl2 | Strontium dichloride | -116.10 | 6.99 | 0.74 | c |
| SrH8Cl2O4 | cis-Sr(II)(H2O)4.Cl2 | -378.00 | -40.47 | -11.75 | i |
| SrBr | Strontium monobromide | -21.30 | -13.85 | -11.23 | e |
| SrH10BrO5 | Sr(II)(H2O)5.Br | -254.60 | -51.31 | -2.19 | i |
| SrBr2 | Strontium dibromide | -97.30 | -3.79 | -0.09 | e |
| SrC25N5H25Br2 | Sr(II)N5Br2 (TANWAG) | -18.80 | 15.77 | 10.88 | i |
| SrH8Br2O4 | cis-Sr(II)(H2O)4.Br2 | -357.50 | -40.04 | -8.96 | i |
| Y | Yttrium, cation | 244.00 | -91.19 | -22.60 | g |
| Y | Yttrium, atom | 101.50 | -8.92 | 0.00 | a |
| YC15H15 | Tricyclopentadienyl yttrium(III) | 15.90 | 52.82 | 3.42 | g |
| YC19NH22 | Y(Cp)2CN (CIGZEX) | 8.10 | 39.47 | -7.54 | i |
| YC27N3H54 | Y(III)N3 (FAMVEV) | -110.70 | -55.80 | -31.48 | i |
| YN6H18 | Y(II)(NH3)6 | 191.00 | 25.89 | 29.36 | i |
| YC8N8H32 | Y(III)N8(3+) (ROGRUA) | 413.90 | 14.39 | 2.22 | i |
| YC45N9H33 | Y(III)N9(3+) (XAWXIC) | 637.40 | 18.19 | -1.43 | i |
| YO | Yttrium(II) oxide | -20.30 | -3.75 | 8.84 | i |
| YO | Yttrium oxide, anion | -40.43 | 4.10 | 3.81 | g |
| YC19H23O | Y(Cp)3O (BACZOU) | -56.40 | 46.47 | 16.77 | i |
| YC16H22O2 | Y(III)(Cp)2O2(+) (PEZDAZ) | -13.50 | 65.41 | 9.27 | i |
| YH12O6 | Y(II)(H2O)6 | -50.60 | -37.93 | 1.51 | i |
| YH16O8 | Y(III)O8(3+) (BEJDOJ) | 78.90 | -83.31 | -20.70 | i |
| YC15H25O8 | Y(III)O8 (YACACT) | -548.50 | -88.69 | -26.01 | i |
| YH18O9 | Y(III)O9(3+) (AYETHS01) | 9.50 | -115.78 | -30.60 | i |
| YN3H6O12 | Y(III)O9 (BONTUT) | -457.20 | -11.48 | 35.89 | i |
| YC12H15O15 | Y(III)O9 (VARQOU) | -793.10 | -33.34 | -19.21 | i |
| YC18N6H15O18 | Y(III)O9 (AFARII) | -442.40 | -63.40 | -2.35 | i |
| YF | Yttrium(I) fluoride | -42.40 | -10.73 | 4.31 | i |
| YOF | Yttrium(III) oxide fluoride | -139.10 | -13.39 | -7.61 | i |
| YF3 | Yttrium(III) trifluoride | -308.00 | 7.75 | -7.64 | i |
| YF4 | Yttrium(III) tetrafluoride, anion | -476.50 | 9.83 | 17.21 | g |
| YF6 | Yttrium(III) hexafluoride | -426.60 | -8.04 | 5.87 | i |
| YC15H7O8F18 | Y(III)O8 (COQDUH) | -1448.80 | -9.79 | 16.97 | i |
| YC19H13O8F18 | Y(III)O8 (ERUYAR) | -1427.70 | 1.56 | 17.04 | i |
| YC20H4O8F24 | Y(III)O8(-) (CYSFAC10) | -1808.70 | -5.09 | 8.71 | i |
| YS | Yttrium(II) sulfide | 14.70 | 9.95 | 14.88 | i |
| YC23N3H24S3O6 | YO6N3 (BUTKEG) | -223.70 | 8.44 | 17.52 | i |
| YC6N3H18S3O12 | Y(III)O9 (CEXFAM) | -410.70 | -8.35 | -15.71 | i |
| YC6N6S6 | Y(III)N6(3-) (KAKQES) | -38.00 | -24.06 | -20.13 | i |
| YCl | Yttrium(I) chloride | 1.10 | -1.51 | 0.50 | i |
| YClO | Yttrium(III) oxide chloride | -100.60 | -4.14 | -3.30 | i |
| YC28H30ClO2 | Y(Cp)2O2Cl (AGUVUT) | -152.30 | 14.00 | -17.63 | i |
| YC12H28ClO8 | Y(III)O7Cl(2+) (FIZKOO) | -193.10 | -16.22 | -4.23 | i |
| YCl3 | Yttrium(III) trichloride | -180.90 | 34.91 | 4.56 | i |
| YC20N4H20Cl3 | Y(III)N4Cl3 (YIQMUG) | -130.20 | 6.85 | 5.36 | i |
| YC4N2H10Cl3O2 | Y(III)Cl3O2N2 (TIMNIM) | -294.40 | -14.54 | -16.98 | i |
| YC6H14Cl3O4 | Y(III)O4Cl3 (FUXPET) | -398.90 | 10.32 | 5.82 | i |
| YC8H20Cl3O4 | Y(III)O4Cl3 (WAPYUH) | -410.10 | 20.33 | 14.52 | i |
| YCl6 | Yttrium(III) hexachloride | -281.40 | 12.10 | 8.44 | i |
| YBr | Yttrium(I) bromide | 12.20 | 4.74 | 1.62 | i |
| YC17N4H35Br2 | Y(III)N4Br2 (EROZIU) | -177.50 | 7.92 | -8.47 | i |
| YBr3 | Yttrium(III) tribromide | -148.50 | 32.37 | 18.26 | i |
| YBr6 | Yttrium(III) hexabromide | -231.40 | 46.43 | -9.39 | i |
| Y2 | Yttrium, dimer WARNING | 130.80 | 146.91 | 153.60 | i |
| Y2Cl4 | Yttrium dichloride, dimer | -212.40 | -19.00 | 27.70 | i |
| Zr | Zirconium, atom | 145.50 | -5.18 | -13.64 | a |
| Zr | Zirconium, anion | 135.68 | 16.24 | 14.90 | g |
| ZrH | Zirconium hydride | 123.40 | 16.39 | -4.93 | g |
| ZrH4 | ZrH4 | 72.20 | 9.21 | 14.12 | i |
| ZrC6H18 | Zr(IV)(Me)6(2-) (JAMWOJ) | 56.10 | 32.39 | 3.22 | i |
| ZrC12H16 | Bicyclopentadienyl dimethyl zirconium | 8.89 | 2.33 | 7.47 | g |
| ZrC14H16 | Zr(IV)(Cp)2C4 (CPDZRA) | 23.20 | 2.75 | -10.66 | i |
| ZrC14H16 | ZrC12 (JANDIL10) | 46.40 | -5.19 | -18.11 | i |
| ZrC20H44 | Zirconium tetra(neopentyl) | -61.54 | -32.39 | -25.52 | g |
| ZrC22H20 | Bicyclopentadienyl biphenyl zirconium | 87.93 | -4.89 | -23.06 | g |
| ZrC28H28 | Tetrabenzyl zirconium | 85.42 | -22.49 | -19.27 | g |
| ZrN | Zirconium nitride | 170.50 | 5.25 | -24.72 | g |
| ZrC8N4H24 | Zirconium tetra(dimethylamine) | -69.79 | 13.37 | 13.22 | g |
| ZrC16N4H40 | Zirconium tetra(diethylamine) | -114.60 | -1.32 | 3.86 | g |
| ZrN6H18 | Zr(II)(NH3)6 | 234.90 | 13.64 | 1.37 | i |
| ZrO | Zirconium oxide | 14.00 | 38.87 | 11.22 | g |
| ZrO2 | Zirconium dioxide | -68.40 | 7.91 | -19.12 | g |
| ZrC12H28O4 | Zirconium tetraisopropoxide | -409.32 | -7.70 | -7.90 | g |
| ZrH12O6 | Zr(II)(H2O)6 | 7.70 | -57.13 | 9.28 | i |
| ZrF | Zirconium fluoride | 19.80 | 9.96 | -8.81 | g |
| ZrF2 | Zirconium difluoride | -133.40 | 16.09 | -8.61 | g |
| ZrC10H10F2 | Zr(IV)(Cp)2F2 (FDCPZR) | -193.80 | 10.73 | 14.87 | i |
| ZrF3 | Zirconium trifluoride | -264.20 | 14.02 | -9.49 | g |
| ZrF4 | Zirconium tetrafluoride | -400.00 | 15.49 | 7.02 | g |
| ZrSi4C16H44 | Zr(CH2Si(Me)3)4 | -185.30 | 6.76 | 6.38 | g |
| ZrCl | Zirconium chloride | 49.10 | 21.94 | 0.79 | g |
| ZrC10NH10ClO3 | Zr(IV)(Cp)2O2Cl (CUBZOO) | -125.30 | 5.57 | 20.45 | i |
| ZrC13NH16SClO | Zr(IV)(Cp)2ClOS (BUWMAH) | -127.80 | 8.08 | 1.86 | i |
| ZrCl2 | Zirconium dichloride | -44.50 | 14.95 | -12.61 | g |
| ZrC10H10Cl2 | Bicyclopentadienyl zirconium dichloride | -103.60 | 8.81 | 15.44 | g |
| ZrCl3 | Zirconium trichloride | -125.30 | 13.49 | -14.95 | g |
| ZrCl4 | Zirconium tetrachloride | -207.93 | 15.27 | 9.11 | g |
| ZrC4N2H6Cl4 | Zr(IV)N2Cl4 (FAZXEJ) | -185.00 | -22.86 | -14.92 | i |
| ZrC10N2H8Cl4 | Zr(IV)Cl4N2 (KECKUY) | -179.00 | 2.43 | 9.02 | i |
| ZrC10N2H10Cl4 | Zr(IV)Cl4N2 (FUFSOO) | -182.10 | -9.25 | 3.56 | i |
| ZrBr | Zirconium bromide | 72.00 | 17.55 | -7.67 | g |
| ZrBr2 | Zirconium dibromide | -41.70 | 47.93 | 13.49 | g |
| ZrBr3 | Zirconium tribromide | -103.00 | 37.10 | 5.17 | g |
| ZrBr4 | Zirconium tetrabromide | -154.10 | 15.25 | 21.68 | g |
| ZrC4N2H6Br4 | Zr(IV)Br4N2 (FIMZUW10) | -136.90 | -29.98 | -34.25 | i |
| Zr2C4N2H6Cl8 | Zr(IV)2F8N2 (FELKAI) | -414.20 | -42.21 | -7.12 | i |
| Nb | Niobium, cation | 326.50 | 43.74 | -17.60 | g |
| Nb | Niobium, atom | 172.40 | 0.00 | -11.73 | a |
| NbC10H10 | Dicyclopentadienyl Niobium(II) | 91.20 | -2.74 | 14.45 | i |
| NbN6H18 | Nb(II)(NH3)6 | 284.60 | 75.25 | 7.59 | i |
| NbC6N6 | Niobium hexanitrile, anion | 227.80 | -127.58 | -49.12 | i |
| NbO | Niobium(I) oxide | 68.70 | -16.50 | -5.21 | i |
| NbC6H15O4 | Niobium(V) tri-ethoxide oxide | -267.30 | 10.06 | 14.43 | i |
| NbC9H5O4 | Nb(Cp)(CO)4 (CPNBCO01) | -121.00 | 58.78 | 20.54 | i |
| NbH12O6 | Nb(II)(H2O)6 | 72.90 | 19.81 | -29.88 | i |
| NbC6O6 | Niobium hexacarbonyl, anion | -260.60 | 93.67 | -0.54 | i |
| NbC2H6F | Dimethyl niobium fluoride | 2.10 | -15.74 | -5.97 | i |
| NbOF | Niobium(III) oxide fluoride | -47.70 | -5.78 | 10.28 | i |
| NbF3 | Niobium(III) trifluoride | -177.90 | 17.22 | 1.81 | i |
| NbOF3 | Niobium(V) oxide trifluoride | -295.80 | 6.76 | 1.03 | i |
| NbF6 | Nb(V)F6(-) (JIYBUO) | -552.50 | 23.50 | -4.13 | i |
| NbF6 | Niobium(V) hexafluoride, anion | -548.50 | 18.10 | 9.03 | i |
| NbS | Niobium(II) sulfide | 108.40 | -13.76 | 0.74 | i |
| NbC11H11SO | Nb(Cp)2CS (CPNBCS) | 11.70 | -1.43 | -3.18 | i |
| NbC13H16S2 | Nb(IV)(Cp)2S2 (HUNSEO) | 18.60 | 17.88 | -1.43 | i |
| NbS4 | Nb(V)S4(3-) (JUMNAG) | 66.80 | -12.99 | 4.75 | i |
| NbC2H6Cl | Dimethyl niobium chloride | 42.40 | -13.24 | 0.55 | i |
| NbClO | Niobium(III) oxide chloride | -10.50 | -2.84 | 14.25 | i |
| NbC10H10S2Cl | Nb(Cp)2S2Cl (BAPKUY) | -7.40 | 22.06 | 8.60 | i |
| NbC6NH8Cl2 | Nb(Cp)Cl2N (JIYMAF10) | -29.70 | -35.92 | -7.03 | i |
| NbCl3 | Niobium(III) trichloride | -55.20 | 24.41 | 13.35 | i |
| NbCl3O | Niobium(V) oxide trichloride | -169.30 | 10.86 | 9.91 | i |
| NbC4N2H6Cl3O | Nb(V)Cl3N2O (ACYNNB10) | -138.10 | -36.59 | 3.53 | i |
| NbCl4 | niobium(V) tetrachloride, cation | 59.80 | 15.63 | -14.20 | i |
| NbC4N2H6Cl4 | Nb(IV)Cl4N2 (CYANBA) | -104.40 | -33.37 | 0.95 | i |
| NbC12H17Cl4O2 | Nb(V)Cl4O2 (WIGKIG) | -244.90 | -6.39 | -8.67 | i |
| NbCl5 | Niobium(V) pentachloride | -168.10 | 11.97 | 5.12 | g |
| NbCNHCl5 | Nb(V)Cl5N (CFNTNB) | -132.10 | -26.39 | -9.08 | i |
| NbCl6 | Niobium(V) hexachloride, anion | -282.30 | -1.66 | 9.75 | i |
| NbC2NCl8 | Nb(V)Cl5N (NUYDAM) | -140.90 | -29.68 | -13.51 | i |
| NbC2H6Br | Dimethyl niobium bromide | 52.40 | -17.12 | 1.86 | i |
| NbBr3 | Niobium(III) tribromide | -23.60 | 13.20 | 14.91 | i |
| NbBr3O | Niobium(V) oxide tribromide | -137.30 | -9.87 | 11.62 | i |
| NbC8H16S3Br3 | NbS3Br3 (CANBEY) | -122.90 | 6.07 | -3.16 | i |
| NbBr4 | niobium(V) tetrabromide, cation | 90.70 | -22.27 | -0.14 | i |
| NbBr5 | Niobium(V) pentabromide | -106.02 | -27.99 | -0.87 | g |
| NbBr6 | Niobium(V) hexabromide, anion | -211.20 | -29.31 | -10.54 | i |
| NbBr6 | Nb(IV)Br6 2T2g | 0.00 | 0.00 | 0.00 | llll |
| Nb6Cl12 | Nb6Cl12, dication | -4.50 | 48.57 | 11.98 | i |
| Nb6Br12 | Nb6Br12, dication | 87.50 | 1.22 | 5.57 | i |
| Mo | Molybdenum, dication | 691.90 | 28.32 | -21.99 | g |
| Mo | Molybdenum, cation | 320.40 | -31.53 | -55.14 | g |
| Mo | Molybdenum, atom | 157.30 | 0.00 | 0.00 | g |
| MoC10H12 | Bicyclopentadienyl molybdenum dihydride | 70.40 | -11.99 | -6.79 | g |
| MoC12H12 | Dibenzene molybdenum | 95.90 | 0.79 | 14.01 | g |
| MoC12H14 | Bicyclopentadienyl ethylene molybdenum | 87.20 | -20.27 | -4.28 | g |
| MoC12H16 | Bicyclopentadienyl dimethyl molybdenum | 79.50 | -17.37 | 0.74 | g |
| MoC14H20 | Bicyclopentadienyl diethyl molybdenum | 70.20 | -15.41 | -3.60 | g |
| MoC4N4 | Molybdenum(III) tetracyanide 2E | 0.00 | 0.00 | 0.00 | llll |
| MoC8N4H24 | Mo(NMe2)4, triplet | 31.40 | -10.61 | 31.65 | g |
| MoN6H18 | Mo(II)(NH3)6 | 292.70 | 19.53 | 32.97 | i |
| MoC6N6 | Mo(III)(CN)6 4A2g | 0.00 | 0.00 | 0.00 | llll |
| MoC6H18O | Mo(VI)C5O (ACESEG) | 4.70 | -35.45 | -10.54 | i |
| MoO2 | Molybdenum(IV) oxide | -2.00 | -27.50 | -21.84 | g |
| MoC6H18O2 | Mo(VI)C4O2 (ACESIK) | -53.00 | -29.71 | -15.70 | i |
| MoO3 | Molybdenum(VI) oxide | -82.80 | -23.63 | 2.53 | g |
| MoC7NH5O3 | Cyclopentadienyl molybdenum nitrosyl dicarbonyl | -67.40 | 40.46 | 27.95 | i |
| MoO4 | Mo(VI)O4(2-) (CHAMMO) | -166.80 | -5.13 | 20.88 | i |
| MoH2O4 | Molybdic acid (H2MoO4) | -203.40 | -15.97 | 7.77 | g |
| MoC4H8O5 | Mo(VI)O5 (BOWRUA) | -228.40 | 2.52 | 1.04 | i |
| MoH12O6 | Mo(II)(H2O)6 | 86.60 | -1.57 | -8.96 | i |
| MoC6O6 | Molybdenum hexacarbonyl | -218.80 | 11.99 | -13.47 | g |
| MoC10H14O6 | Molybdenum dioxide di(acetylacetonate) | -289.20 | -17.25 | -15.10 | g |
| MoC15H21O6 | Mo(acac)3 | -285.60 | 22.68 | 6.41 | g |
| MoC6O12 | Mo(III)(Ox)3 | -483.10 | 29.66 | -1.15 | i |
| MoC7NH3O7F | Mo(VI)O5FN(-) (AFXPCM) | -267.20 | -84.62 | -65.84 | i |
| MoF2 | Molybdenum(II) difluoride | -38.90 | 1.69 | -8.00 | g |
| MoO2F2 | Molybdenum(VI) dioxide difluoride | -243.00 | 27.58 | 41.24 | e |
| MoF3 | Molybdenum(III) trifluoride | -145.10 | 10.77 | 1.68 | g |
| MoF4 | Molybdenum(IV) tetrafluoride | -226.50 | 22.93 | 5.30 | g |
| MoF4 | Molybdenum(III) tetrafluoride 2E | 0.00 | 0.00 | 0.00 | llll |
| MoOF4 | Molybdenum(VI) oxide tetrafluoride | -300.00 | 5.84 | 10.92 | g |
| MoF5 | Molybdenum(V) pentafluoride | -296.70 | 37.17 | -10.61 | g |
| MoF6 | Molybdenum(VI) hexafluoride | -372.30 | 17.41 | 14.83 | g |
| MoSF3 | Molybdenum(V) sulfide trifluoride | -166.00 | 10.64 | -7.02 | e |
| MoSF4 | Molybdenum(VI) sulfide tetrafluoride | -232.00 | -12.94 | -23.92 | e |
| MoC16H24S2 | Bicyclopentadienyl dithioisopropyl molybdenum | 15.90 | 21.30 | -12.87 | g |
| MoC16H24S2 | Bicyclopentadienyl dithiopropyl molybdenum | 18.80 | 21.63 | -9.37 | g |
| MoC18H28S2 | Bicyclopentadienyl di(thio-n-butyl) molybdenum | -1.00 | -3.88 | -5.02 | g |
| MoC18H28S2 | Bicyclopentadienyl di(thio-t-butyl) molybdenum | 5.50 | -8.13 | -19.62 | g |
| MoC8N2H20S2O2 | Mo(VI)S2O2N2 (FINJOB) | -152.10 | -5.59 | -24.34 | i |
| MoS4 | Mo(VI)S4(2-) (AMEHEF) | -55.00 | -21.92 | 22.98 | i |
| MoC10H10Cl2 | Bicyclopentadienyl molybdenum dichloride | 1.00 | -13.16 | -2.44 | g |
| MoCl2O2 | Molybdenum(VI) dioxide dichloride | -151.30 | 13.75 | 19.85 | g |
| MoC10N2H8Cl2O2 | Mo(VI)O2Cl2N2 (AGANIF) | -107.10 | -15.55 | -4.36 | i |
| MoC8N4H6Cl2O2 | Mo(VI)O2Cl2N2 (AGANEB) | -77.80 | -14.88 | -0.46 | i |
| MoCl3 | Molybdenum(III) trichloride | -29.00 | 14.60 | 4.48 | g |
| MoCl4 | Molybdenum(IV) tetrachloride | -92.00 | 36.53 | 5.91 | g |
| MoCl4O | Molybdenum(VI) oxide tetrachloride | -141.00 | 0.89 | -2.20 | g |
| MoCl4O | Mo(V)Cl4O(-) (IWELOL) | -232.70 | 0.66 | 8.92 | i |
| MoCl5 | Molybdenum(V) pentachloride | -107.50 | 11.44 | -11.06 | g |
| MoCl6 | Molybdenum(VI) hexachloride | -105.00 | -27.80 | -30.77 | g |
| MoCrC8H12O8 | Molybdenum Chromium tetraacetate | -465.30 | -4.26 | -3.98 | g |
| MoBr2 | Molybdenum(II) dibromide | 40.00 | 9.33 | 28.38 | g |
| MoC10H10Br2 | Bicyclopentadienyl molybdenum dibromide | 28.80 | -18.69 | -4.16 | g |
| MoBr2O2 | Molybdenum(VI) dioxide dibromide | -124.50 | 2.21 | 11.03 | m |
| MoC10N2H8Br2O2 | Mo(VI)O2Br2N2 (BPYRMO) | -86.70 | -17.85 | -29.55 | i |
| MoBr3 | Molybdenum(III) tribromide | -2.00 | 3.80 | 17.93 | g |
| MoBr4 | Molybdenum(IV) tetrabromide | -40.90 | 2.24 | -3.89 | g |
| MoC4H12S2Br4 | Mo(III)Br4S2(-) (CUVTUI) | -159.40 | 16.79 | 24.44 | i |
| Mo2C17H14O4 | Mo2C17 (ALLCPM10) | -60.90 | 45.79 | 1.85 | i |
| Mo2O6 | Molybdenum trioxide, dimer | -271.00 | 33.66 | 34.00 | e |
| Mo2C8H12O8 | Molybdenum diacetate, dimer | -430.40 | 56.42 | -2.48 | g |
| Mo2C10O10 | Mo2(CO)10 dianion | -397.30 | 36.29 | -12.62 | i |
| Mo2Cl9 | Mo(III)2Cl9(3-) (FAFSOU01) | -246.60 | 17.56 | 13.24 | i |
| Mo2Br6O2 | Mo2Br6O2(2-) (BELWEU) | -256.30 | -2.30 | 6.84 | i |
| Tc | Technetium, 8P(u) state | 210.70 | 127.13 | -1.18 | g |
| Tc | Technetium, atom | 162.00 | -26.65 | -1.31 | a |
| TcC11H11 | Tc(Cp)(C6H6) | 68.70 | 1.94 | 3.13 | i |
| TcC15H19 | Tc(Cp)2C (VIXRAV) | 94.80 | -57.82 | -5.44 | i |
| TcN6H18 | Tc(II)(NH3)6 | 301.60 | 30.56 | 25.43 | i |
| TcC18N6H18 | Tc(VII)N6(+) (WACSAU) | 245.00 | -3.04 | 8.11 | i |
| TcC12N4H12O | Tc(V)N4O(-) (WACRUN) | -1.90 | 8.02 | 8.28 | i |
| TcC4N4H16O2 | Tc(III)N4O2(-) (BEWRIE) | -3.90 | 20.32 | 13.37 | i |
| TcC6N4H20O2 | Tc(V)N4O2(+) (NIPRIN) | 31.50 | 63.60 | 12.88 | i |
| TcC8H5O3 | Tc(Cp)(CO)3 | -85.10 | 34.21 | 22.57 | i |
| TcC13H15O3 | Tc(Cp)(CO)3 (KITDAS) | -121.90 | 25.15 | 22.97 | i |
| TcO4 | Pertechnetate anion | -184.90 | 36.97 | 16.01 | i |
| TcO4 | Tc(VII)O4(-) (AMOGIS) | -182.30 | 34.37 | 13.41 | i |
| TcC5O5 | Technetium pentacarbonyl, anion | -206.80 | -0.61 | 0.09 | i |
| TcH12O6 | Tc(II)(H2O)6 6Ag | 0.00 | 0.00 | 61.28 | llll |
| TcH12O6 | Tc(II)(H2O)6 | 104.20 | -75.17 | 40.03 | i |
| TcC6O6 | Technetium hexacarbonyl, cation | -35.50 | -12.31 | -35.50 | i |
| TcC15H21O6 | Tc(III)O6 (KABMIJ) | -244.80 | 29.30 | 36.84 | i |
| TcC14N2H30O6 | Tc(IV)O6 (VOFHAZ) | -121.00 | -35.43 | -44.47 | i |
| TcOF | Technetium(III) oxide fluoride | 4.00 | 21.64 | 3.36 | i |
| TcC5O5F | Tc(CO)5F | -224.00 | 23.87 | -15.77 | i |
| TcF3 | Technetium(III) trifluoride | -93.20 | 3.78 | 3.00 | i |
| TcC5N5SO | Tc(V)C4NO(2-) (PAFHAF) | 115.30 | -81.55 | -7.89 | i |
| TcC12N2H26S2O2 | Tc(V)N2S2O2(+) (SOXMIB) | 78.60 | -8.90 | -39.56 | i |
| TcC4H8S2O3 | Tc(V)S2O3(-) (ASMETE) | -166.50 | 10.57 | 1.48 | i |
| TcC18N3H15S3 | Tc(VI)S3N3 (BUMCER) | 97.70 | -24.53 | 3.19 | i |
| TcC4H8S4O | Tc(V)S4O(-) (PATXTC) | -107.30 | 8.99 | 10.00 | i |
| TcC4H8S4O3 | Tc(V)S4O(-) (BATMTC) | -180.30 | -9.58 | -18.15 | i |
| TcCl | Technetium(I) chloride | 135.30 | 26.45 | -3.58 | i |
| TcC10H10Cl | Tc(Cp)2Cl (VICLIC) | 59.90 | -26.93 | -0.92 | i |
| TcC17N2H16ClO3 | Tc(V)N2O3Cl (DAGSOT) | -62.30 | 21.03 | 7.24 | i |
| TcC5ClO5 | Tc(CO)5Cl | -196.60 | 20.87 | -17.39 | i |
| TcC4H8S3ClO | Tc(V)S3OCl (AMOMOE) | -63.00 | 27.31 | 9.76 | i |
| TcC8N4H12Cl2 | Tc(III)N4Cl2(+) (YOMRUN) | 183.40 | -29.54 | -53.39 | i |
| TcC20N4H20Cl2 | Tc(II)N4Cl2 (ZOPWAC) | 57.10 | -6.65 | 24.18 | i |
| TcCl3 | Technetium(III) trichloride | 8.90 | 11.08 | -10.29 | i |
| TcC18N3H21Cl3 | Tc(III)N3Cl3 (JEVMAY) | -9.40 | -12.82 | 8.94 | i |
| TcCl4 | Technetium(II) tetrachloride 6A1 | 0.00 | 0.00 | 12.31 | llll |
| TcCl4O | Tc(V)Cl4O(-) (VAVVAP01) | -182.10 | 38.88 | -11.82 | i |
| TcC8H16S2Cl4 | Tc(IV)S2Cl4 (WAJFOD) | -106.50 | -8.53 | 4.33 | i |
| TcCl6 | Tc(IV)Cl6(2-) (CIMFEJ) | -169.30 | -26.85 | -1.44 | i |
| TcBr | Technetium(I) bromide | 142.50 | 8.75 | 6.54 | i |
| TcBrO | Technetium(III) oxide bromide | 52.60 | 10.40 | 3.00 | i |
| TcC5BrO5 | Tc(CO)5Br | -189.30 | 14.93 | -15.39 | i |
| TcBr3 | Technetium(III) tribromide | 36.20 | -18.09 | 6.46 | i |
| TcNBr4 | Tc(VI)NBr4(-) (DANNIP) | -83.90 | 5.82 | -0.34 | i |
| Ru | Ruthenium, atom | 155.50 | -2.02 | -27.38 | a |
| RuC10H10 | Ru(Cp)2 (CYCPRU07) | 59.00 | -3.52 | 7.31 | i |
| RuC10H10 | Ruthenocene | 58.00 | 5.68 | 8.31 | m |
| RuC10H12 | RuC10 (JODLIX) | 74.90 | 0.97 | -5.79 | i |
| RuC13H14 | RuC10 (CEJLOS) | 54.30 | 6.13 | 11.65 | i |
| RuC10NH11 | RuC10 (BEPJIP) | 92.20 | -9.99 | -12.08 | i |
| RuN6H18 | Ru(II)(NH3)6 | 264.20 | 37.71 | 6.65 | i |
| RuC5N6H20 | Ru(III)N6(3+) (NEFYAY) | 629.60 | -20.93 | 2.39 | i |
| RuC6N6 | Ru(III)(CN)6 2T2g | 0.00 | 0.00 | 0.00 | llll |
| RuC12N6H18 | Ru(II)N6(2+) (VIYMIZ) | 415.90 | -46.35 | -30.96 | i |
| RuC6H12O3 | Ru(II)(C6H6)(H2O)3(2+) (GAWTED) | 267.80 | -22.81 | -3.26 | i |
| RuC5N3H18O3 | Ru(III)O3N3(2+) (GOKBIR) | 181.60 | -11.98 | -4.62 | i |
| RuC6N3O3 | Ru(CN)3(CO)3(-) (XIHWEQ) | -57.00 | -24.57 | -16.69 | i |
| RuC6H4O4 | Ethylene ruthenium tetracarbonyl | -118.30 | 2.15 | -5.29 | i |
| RuC5O5 | Ruthenium pentacarbonyl | -155.20 | 4.23 | -2.76 | i |
| RuH12O6 | Ru(II)(H2O)6(2+) (BONPEZ) | 86.20 | -22.35 | -9.51 | i |
| RuH12O6 | Ru(II)(H2O)6 | 95.50 | 57.62 | 9.24 | i |
| RuC3H6O6 | Ru(CO)3(H2O)3(2+) (GOZYOJ01) | 151.30 | -25.90 | -28.87 | i |
| RuC10H18O6 | Ru(Acac)2.2H2O | -267.90 | -2.58 | 24.11 | i |
| RuC15H21O6 | Ru(III)O6 (ACACRU) | -264.20 | 49.46 | 22.51 | i |
| RuC10N4H10O6 | Ru(C4H4N2COO)2(H2O)2 | -176.00 | -1.95 | 15.69 | i |
| RuC6O12 | Ru(III)(Ox)3(3-) (DUKNOM) | -479.30 | 57.34 | 41.54 | i |
| RuF | Ruthenium(I) fluoride | 70.90 | 19.89 | 10.12 | i |
| RuOF2 | Ruthenium(IV) oxide difluoride | -69.20 | -1.07 | -20.89 | i |
| RuF3 | Ruthenium(III) trifluoride | -91.70 | -4.25 | 17.49 | i |
| RuF6 | Ru(III)F6 2T2g | 0.00 | 0.00 | 0.00 | llll |
| RuCl | Ruthenium(I) chloride | 98.20 | -0.19 | 9.21 | i |
| RuN4H12SClO2 | RuN4SCl(+) (LUNXOH) | -11.20 | 16.60 | -12.12 | i |
| RuC15N3H30S6Cl | Ru(IV)S6Cl (ETCCRU) | -56.40 | -16.03 | 0.42 | i |
| RuCl2O | Ruthenium(IV) oxide dichloride | -11.00 | 6.61 | -8.69 | i |
| RuC3H2Cl2O4 | Ru(CO)3Cl2(H2O) (OLUWUN) | -213.80 | 35.53 | 4.63 | i |
| RuC7H8Cl2O4 | Ru(CO)3Cl2O (ZUHBEJ) | -208.00 | 34.27 | 2.90 | i |
| RuCl3 | Ruthenium(III) trichloride | -3.80 | -5.18 | -0.66 | i |
| RuC2N3H8Cl3O | Ru(III)N3Cl3 (PIDMUK) | -98.80 | 37.42 | 20.37 | i |
| RuC3Cl3O3 | Ru(CO)3CL3 (DEYJOG) | -139.80 | -9.98 | -7.83 | i |
| RuC4N2H6Cl4 | RuCl4N2 (MAWFAR) | -18.80 | -38.41 | -36.46 | i |
| RuC10N2H8Cl4 | Ru(III)Cl4N2(-) (JAYSOR) | -94.10 | 11.34 | 17.76 | i |
| RuC6N4H14Cl4 | Ru(III)N2Cl4(-) (FUMWIT) | -92.50 | -31.03 | -26.36 | i |
| RuCl6 | Ru(IV)Cl6(2-) (YARREP) | -159.20 | 2.78 | 6.82 | i |
| RuCl6 | Ru(III)Cl6(3-) (YOJBUU01) | -65.70 | 43.14 | 18.69 | i |
| RuBr | Ruthenium(I) bromide | 106.50 | 13.27 | 10.23 | i |
| RuC7H5BrO2 | Ru(Cp)(CO)2Br (BUPNOP) | -61.30 | 20.20 | 15.95 | i |
| RuBr2O | Ruthenium(IV) oxide dibromide | 1.10 | 18.07 | 2.25 | i |
| RuC12N2H8Br2O2 | RuN2(CO)2Br2 (TAWVOC) | -65.10 | 35.59 | 3.02 | i |
| RuC2N3H8Br3O | Ru(III)N3Br3 (PIDNAR) | -73.80 | 29.61 | -13.17 | i |
| Ru2 | Ruthenium, dimer | 247.30 | 2.04 | -37.79 | i |
| Ru2C8O8 | Ru2(CO)8 dianion | -289.30 | -26.56 | -36.62 | i |
| Rh | Rhodium, cation | 300.70 | 17.84 | 17.96 | g |
| Rh | Rhodium, atom | 133.00 | 0.00 | 0.00 | a |
| RhC6N6 | Rhodium(III) hexacyanide | 282.80 | 0.39 | 29.25 | i |
| RhC6N6H24 | Rh(III)N6(3+) (CRHENC) | 632.40 | 25.96 | -11.84 | i |
| RhC12N6H18 | Rh(III)N6(3+) (VENYAO) | 773.30 | -46.60 | -47.38 | i |
| RhC12N6H30 | Rh(III)N6(3+) (HOHKEU) | 649.80 | 2.89 | -7.09 | i |
| RhO | Rhodium(II) oxide | 121.00 | 19.70 | 22.34 | i |
| RhC4O4 | Rhodium tetracarbonyl, anion | -135.90 | -29.61 | -84.02 | i |
| RhC5O5 | Rhodium pentacarbonyl, cation | 69.40 | -18.88 | 0.47 | i |
| RhH12O6 | Rh(II)(H2O)6 | 130.60 | -71.23 | 11.39 | i |
| RhF | Rhodium(I) fluoride | 77.70 | 31.83 | 18.40 | i |
| RhS | Rhodium sulfide | 128.70 | -15.02 | -34.96 | i |
| RhC13N2H33S | Rh(III)C3N2S (KIJSAX) | 40.00 | -17.10 | -10.71 | i |
| RhC3N9H15S3 | Rh(III)N3S3(3+) (SCRHCL) | 730.90 | 37.46 | -7.19 | i |
| RhCl | Rhodium(i) chloride | 105.70 | 2.28 | 6.59 | i |
| RhC8H12Cl | Rh(I)C8Cl (DBURHC10) | 61.30 | -5.60 | 23.74 | i |
| RhC5N2H4ClO2 | RhC2NCl (CAWZUV) | -25.60 | 22.57 | 24.03 | i |
| RhC4N4H16Cl2 | Rh(III)N4Cl2(+) (DEYMUP) | 63.20 | 18.67 | 33.20 | i |
| RhCl2O | Rhodium(V) oxide dichloride, cation | 276.00 | 1.75 | -23.88 | i |
| RhC6H18S3Cl3O3 | Rh(III)OS2Cl3 (DMSRHC10) | -149.90 | -33.62 | 13.25 | i |
| RhCl4 | Rhodium(V) tetrachloride, cation | 233.80 | -15.60 | -13.25 | i |
| RhBr | Rhodium(I) bromide | 112.50 | -10.79 | -5.77 | i |
| RhBr2O | Rhodium(V) oxide dibromide, cation | 273.00 | 43.63 | -2.86 | i |
| RhBr4 | Rhodium(V) tetrabromide, cation | 234.10 | 14.94 | 2.18 | i |
| Rh2C8O8 | Rh2(CO)8 | -177.30 | -44.52 | -38.21 | i |
| Rh2C4Cl2O4 | Rh2Cl2C4 (FUZBEH01) | -111.90 | 17.50 | 20.99 | i |
| Rh2C13H13BrO2 | Rh2(Cp)2CO2Br (MLDRHB10) | 47.70 | 42.80 | -3.00 | i |
| Rh2C12H20Br2 | Rh2C12Br2 (RHBRAL) | 94.20 | 4.44 | -31.23 | i |
| Pd | Palladium, atom | 90.00 | -3.33 | -5.16 | e |
| PdC8H10 | Pd(Cp)C3 (ALCPPD10) | 69.50 | -32.01 | 2.58 | i |
| PdN4H12 | Pd(II)(NH3)4 | 333.20 | -333.20 | 8.08 | i |
| PdC4N4 | Pd(II)(CN)4(2-) (EATCPD) | 117.30 | -0.23 | 20.94 | i |
| PdC8N4H12 | Pd(II)N4(2+) (KUXSIF) | 443.90 | -40.97 | -32.99 | i |
| PdC12N4H8 | Pd(II)(CN)2N2 (JARCEK) | 144.20 | 23.58 | 15.09 | i |
| PdN6H18 | Pd(II)(NH3)6 | 303.30 | 6.54 | 1.21 | i |
| PdC2H6O | Methyl methoxy palladium(II) | 17.98 | 12.49 | 5.13 | i |
| PdH8O4 | Palladium(II) tetraquo | 183.93 | 10.19 | 16.22 | i |
| PdC4O4 | Pd(CO)4 | -87.10 | 99.09 | -2.78 | i |
| PdC6H17O4 | Pd(II)(Me2O)(OMe)(H2O)(Me2CO) | -26.40 | -29.62 | -19.38 | i |
| PdC10N2H8O4 | Pd(II)O4 (EWOSUE) | -33.30 | 29.78 | 15.76 | i |
| PdC12N4H10O4 | Pd(II)N4 (BZQXPD01) | 55.50 | 0.14 | 7.41 | i |
| PdC4N8H9O4 | Pd(II)N4 (BETWEC) | 42.90 | -14.23 | 11.21 | i |
| PdC4O8 | Pd(II)(Ox)2(2-) (FOVMUY) | -359.10 | 15.79 | 7.41 | i |
| PdC10N2H12O8 | Palladium EDTA | -322.70 | -19.58 | -40.19 | i |
| PdCH3F | Methyl palladium fluoride | 2.73 | 18.04 | 7.94 | i |
| PdF2 | Palladium(II) difluoride | -38.50 | 5.26 | 9.05 | i |
| PdF4 | Palladium(II) tetrafluoride | -156.68 | -40.42 | 4.60 | i |
| PdC4N4H6S4 | Pd(II)S4 (LESSIL) | 50.30 | 20.26 | 28.26 | i |
| PdC10N4H20S4 | Pd(II)S2N2 (BEWKAP) | 73.50 | -20.54 | 3.96 | i |
| PdC4N6H8S4 | Pd(II)S4 (DTHBPD10) | 34.60 | 7.27 | 12.72 | i |
| PdCH3Cl | Methyl palladium chloride | 23.17 | -42.41 | 1.48 | i |
| PdCl2 | Palladium(II) dichloride | 0.60 | 59.92 | 5.48 | i |
| PdC8H12Cl2 | Pd(II)Cl2C4 (CYOCPD02) | -18.90 | 16.18 | -22.07 | i |
| PdC4N2H6Cl2 | Pd(II)N2Cl2 (FEQCOT) | 10.40 | -19.49 | -15.02 | i |
| PdC4N2H6Cl2 | PdCl2(MeCN)2 | -3.80 | 15.69 | 9.44 | g |
| PdC4N2H12Cl2 | Pd(II)N2Cl2 (AMBUPD) | -62.10 | 19.60 | 9.21 | i |
| PdC11N2H10Cl2O | Pd(II)C2Cl2 (BATTIZ) | -60.10 | 12.98 | -2.87 | i |
| PdC36P2H30Cl2 | cis-Pd(PPh3)2Cl2 | 122.10 | -14.75 | -0.59 | g |
| PdC8H20S2Cl2 | trans-Pd(Cl)2(SEt2)2 | -102.50 | 20.06 | 4.12 | g |
| PdCCl3O | Pd(II)(CO)Cl3(-) (KATPEA) | -151.70 | 24.94 | -3.12 | i |
| PdCl4 | Palladium(II) tetrachloride | -106.40 | 22.39 | -11.14 | i |
| PdCl4 | Pd(II)Cl4(2-) (AVUKOR) | -119.70 | 29.32 | 2.14 | i |
| PdC10N2H8Cl4 | Pd(IV)N2Cl4 (BOKHAK) | 3.50 | 2.33 | -8.78 | i |
| PdCl6 | Pd(IV)Cl6(2-) (JIZLOT) | -149.90 | -32.86 | -24.21 | i |
| PdBr2 | Palladium(II) dibromide | 5.56 | 15.46 | 5.32 | i |
| PdC9N4H12Br2 | PdC2Br2 (AMIPER) | 50.20 | 17.16 | 1.85 | i |
| PdCBr3O | Pd(II)(CO)Br3(-) (KATPIE) | -133.10 | 15.60 | 2.00 | i |
| PdBr4 | Palladium(II) tetrabromide | -92.27 | 6.74 | -3.00 | i |
| PdBr4 | Pd(II)Br4(2-) (FETHOB) | -98.90 | 8.74 | 3.63 | i |
| Pd2C12H10O2 | Pd2(Cp)2(CO)2 | 36.50 | -14.79 | 11.69 | i |
| Pd2C6H10Cl2 | pi-Allyl palladium chloride dimer | 4.40 | 38.57 | -0.37 | g |
| Ag | Silver, cation | 242.70 | -10.42 | -9.19 | ggg |
| Ag | Silver, atom | 68.10 | 0.00 | 0.00 | e |
| Ag | Silver, anion | 37.90 | 33.48 | -63.30 | g |
| AgH | Silver hydride | 67.00 | -0.10 | 10.62 | ggg |
| AgC2N2 | Silver(I) dicyanide, anion | 50.40 | 4.68 | 6.44 | i |
| AgN4H12 | Ag(I)(NH3)4 | 109.10 | 12.40 | 4.02 | i |
| AgHO | Silver(I) hydroxide | 25.90 | 3.91 | 5.27 | i |
| AgF | Silver fluoride | 2.00 | 26.92 | -3.78 | ggg |
| AgHS | Silver(I) hydrogen sulfide | 40.80 | 4.17 | -0.61 | i |
| AgCl | Silver chloride | 22.00 | -3.13 | 0.09 | ggg |
| AgBr | Silver bromide | 25.00 | -18.38 | 7.38 | ggg |
| Ag2 | Silver, dimer | 98.00 | -68.98 | 2.34 | e |
| Cd | Cadmium, cation | 234.10 | 5.31 | -23.62 | d |
| Cd | Cadmium, atom | 26.72 | -5.88 | -1.49 | a |
| CdCH3 | Methyl cadmium | 49.90 | -9.65 | 3.50 | g |
| CdC2H6 | Dimethyl cadmium, cation | 223.20 | 10.08 | -14.36 | c |
| CdC2H6 | Dimethyl cadmium | 25.80 | 1.88 | 0.75 | o |
| CdC4H10 | Diethyl cadmium | 25.50 | 0.80 | -0.52 | o |
| CdC8N2H22 | Cd(II)N2C2 (LAJMOY) | 15.80 | -0.80 | 2.66 | i |
| CdC3N3 | Cd(II)(CN)3(-) | 67.40 | 6.69 | -1.67 | i |
| CdC4N4 | Cd(II)(CN)4(=) | 118.90 | -1.03 | 4.67 | i |
| CdN6H18 | Cd(II)(NH3)6 | 243.90 | 31.86 | 0.58 | i |
| CdC6N6H24 | Cd(II)(en)3 | 271.40 | 33.23 | 1.73 | i |
| CdH2O2 | Cd(II)(OH)2 | -60.10 | 23.35 | 4.26 | i |
| CdH12O6 | Cd(II)(H2O)6 | 26.00 | -10.90 | 7.05 | i |
| CdC6N2H16O6 | Cd(II)O4N2 (BUNVUB10) | -308.60 | -42.68 | -6.48 | i |
| CdC10N2H12O8 | Cd(II)(EDTA)(=) | -386.10 | -5.98 | -0.45 | i |
| CdCH3F | Methyl cadmium fluoride | -43.60 | 19.60 | 4.58 | i |
| CdF4 | Cd(II)F4(=) | -243.70 | -0.78 | 0.00 | i |
| CdSi4C12N2H36 | Cd[N(SiMe3)2]2 | -187.00 | 0.02 | -1.02 | g |
| CdC2H6S2 | Cd(CH3S)2 | -5.40 | 5.63 | 10.04 | i |
| CdC6N6H16S2 | Cd(II)N6 (CDENIC) | 12.90 | 5.09 | 2.94 | i |
| CdC3H9S3 | [Cd(CH3S)3](-) | -71.20 | -9.97 | -5.17 | i |
| CdCH3Cl | Methyl cadmium chloride | -16.90 | 9.09 | 3.24 | i |
| CdC10N2H10Cl2 | Cd(II)N2Cl2 (CDPYCL) | -22.70 | 3.97 | 3.05 | i |
| CdC2N4H8S2Cl2 | Cd(II)S2Cl2 (CTURCD) | -77.80 | 2.66 | 3.19 | i |
| CdC2N8H12S2Cl2 | Cd(II)S2N2Cl2 (TCHZCD) | 34.40 | -5.23 | -12.03 | i |
| CdCl4 | Cd(II)Cl4(=) | -179.60 | 5.37 | 0.57 | i |
| CdH10BrO5 | Cd(II)Br.5(H2O) | -161.30 | -44.46 | -6.91 | i |
| CdC2N4H8S2Br2 | Cd(II)S2Br2 (PEKSUT) | -60.00 | 10.14 | 0.03 | i |
| CdBr4 | Cd(II)Br4(=) | -153.20 | 5.82 | 0.91 | i |
| Cd2C7N7 | [Cd(II)2(CN)7](3-) | 244.60 | -8.81 | -2.40 | i |
| In | Indium (+++) | 1272.00 | 3.37 | -0.87 | c |
| In | Indium, dication | 624.00 | -6.29 | -6.39 | c |
| In | Indium, cation | 187.30 | 9.86 | 5.24 | c |
| In | Indium, atom | 58.00 | -8.48 | 0.00 | a |
| InH | Indium hydride | 51.50 | 11.14 | 4.38 | nn |
| InC2H6 | In(III)C2(+) (DMINBR) | 183.00 | 37.76 | 15.37 | i |
| InC3H9 | In(III)C3 (TRMEIN) | 18.30 | 17.20 | 4.15 | i |
| InC3H9 | Trimethyl indium | 40.80 | -5.29 | -18.34 | o |
| InC4H12 | In(III)C4(-) (CMEIND) | -11.60 | 9.78 | 7.54 | i |
| InN6H18 | In(III)(NH3)6 | 557.20 | 4.23 | -3.89 | i |
| InO | Indium oxide | 34.60 | -4.83 | 8.17 | i |
| InHO | Indium hydroxide | -18.90 | -3.87 | -12.18 | c |
| InH3O3 | Indium tri-hydroxide | -123.70 | 7.03 | 0.77 | i |
| InH12O6 | In(III)(H2O)6 | 382.70 | -1.06 | -2.28 | i |
| InC15H21O6 | In(III)O6 (ACACIN) | -309.60 | 14.14 | -5.33 | i |
| InC18H12O6 | In(III)(pc)3(3-) | -153.10 | 15.96 | -13.49 | i |
| InC16N2H17O6 | In(III)N2O6 (BPACIN) | -285.00 | 36.93 | 28.03 | i |
| InC10N2H12O8 | Indium(III)(EDTA) | -421.80 | 22.00 | -5.49 | i |
| InC6O12 | In(III)(Ox)3(3-) | -532.50 | 30.02 | -4.88 | i |
| InF | Indium fluoride | -48.60 | 1.64 | -2.81 | nn |
| InC2H6F2 | In(III)F2C2(-) (CUPRIO) | -183.50 | 4.26 | 2.41 | i |
| InF3 | Indium trifluoride | -177.50 | 2.57 | 0.11 | i |
| InF6 | In(III)F6(3-) (LORCIE) | -271.50 | 12.38 | -12.72 | i |
| InS | Indium(II) sulfide | 56.90 | -20.37 | -7.73 | c |
| InCH3SF2 | InF2(CH3S) | -134.00 | 5.53 | 10.82 | i |
| InC2H6SF2 | InF2(Me2S)(+) | 51.40 | -13.58 | -7.97 | i |
| InCl | Indium chloride, cation | 202.90 | -6.80 | -17.29 | c |
| InCl | Indium chloride | -18.00 | 6.91 | -0.66 | nn |
| InC10N2H22S2Cl | In(III)S2N2Cl (TUPBAH) | -90.10 | -3.24 | -13.00 | i |
| InC2H6Cl2 | In(III)C2Cl2(-) (AQIFEL) | -127.40 | 10.02 | 1.96 | i |
| InC17N2H15Cl2O | In(III)Cl2O2N2 (CAKCAS) | -121.10 | 15.11 | 19.14 | i |
| InCl3 | Indium trichloride | -89.40 | 23.06 | 6.76 | c |
| InCl6 | In(III)Cl6(3-) (FUVCAA) | -149.50 | -16.46 | -26.50 | i |
| InSe | Indium selenide | 56.00 | 2.19 | 0.04 | cccc |
| InBr | Indium bromide | -13.60 | 10.57 | 5.70 | nn |
| InC2H6Br2 | In(III)C2Br2(-) (MASMBI) | -110.00 | 9.96 | -1.47 | i |
| InBr3 | Indium tribromide | -67.40 | 22.19 | 10.12 | c |
| InC6N2H14SBr3 | In(III)CBr3 (PETNUX) | -63.50 | 5.08 | -8.40 | i |
| InBr3Cl | In(((I)ClBr3(-) (BUPNAB) | -191.10 | 5.81 | -5.89 | i |
| In2 | Indium, dimer | 91.00 | -1.05 | -9.42 | c |
| In2C8N2H24 | In(III)C2N2 (AMDMIN) | 4.40 | -5.33 | -3.14 | i |
| In2F6 | Indium trifluoride, dimer | -399.80 | -6.93 | 9.14 | i |
| In2S | Indium(I) sulfide | 15.10 | 0.34 | 13.34 | c |
| In2Cl3 | Diindium trichloride | -103.60 | 4.01 | -11.87 | c |
| In2Cl6 | Indium trichloride, dimer | -203.50 | 23.70 | 4.30 | i |
| In2Br6 | Indium tribromide, dimer | -157.80 | 25.03 | 3.07 | i |
| Sn | Tin, cation | 241.50 | -37.40 | -4.74 | d |
| Sn | Tin, atom | 72.20 | 0.00 | 0.00 | a |
| SnH | Tin hydride | 49.00 | 13.34 | 19.08 | bbbbb |
| SnH4 | Tin tetrahydride (stannane) | 38.90 | 5.71 | 4.07 | c |
| SnC2H8 | Dimethylstannane | 21.00 | -4.01 | 0.78 | c |
| SnC3H10 | Trimethyltin hydride | 5.00 | 1.54 | 3.88 | c |
| SnC4H12 | Diethyltin dihydride | 11.00 | 3.71 | 2.18 | c |
| SnC4H12 | Tetramethyltin | -4.50 | 2.56 | -1.25 | c |
| SnC5H14 | Ethyltrimethyltin | -7.00 | 3.51 | -2.32 | gg |
| SnC6H16 | Propyltrimethyltin | -11.20 | 2.77 | -3.28 | gg |
| SnC7H18 | t-Butyltrimethyltin | -16.00 | 6.78 | -5.39 | gg |
| SnC8H20 | Tetraethyltin | -10.90 | 2.43 | -9.52 | c |
| SnC9H14 | Phenyltrimethylstannane | 26.70 | 5.70 | 1.39 | gg |
| SnC24H20 | Tetraphenyltin | 114.39 | 18.77 | 14.78 | o |
| SnC26H20 | Triphenyl phenylethynyl tin | 176.10 | 3.00 | 5.95 | g |
| SnC5NH15 | Dimethylaminetrimethyltin | -4.30 | 10.85 | -0.24 | ssss |
| SnC10NH25 | Sn(Et)3(NEt2) | -37.50 | 24.68 | 8.72 | g |
| SnC12N4H20 | Sn(IV)N4C (WAYYOK) | 74.30 | 1.57 | -10.23 | i |
| SnC22N4H22 | Sn(II)N4 (VURFUJ) | 115.40 | -25.21 | -19.00 | i |
| SnC6N6H24 | Sn(IV)(En)3 | 995.10 | 10.26 | 22.18 | i |
| SnO | Tin oxide | 3.61 | 14.35 | -7.69 | c |
| SnC4H12O4 | Tin tetramethoxide | -162.40 | 2.57 | -5.26 | i |
| SnC12H20O4 | Sn(IV)O4C2 (ACDMSN) | -193.60 | 5.00 | -12.62 | i |
| SnH9O6 | Sn(IV)(H2O)3(OH)3 | -150.40 | -24.73 | -13.00 | i |
| SnH10O6 | Sn(IV)(H2O)4(OH)2 | 93.10 | -27.30 | -11.17 | i |
| SnH12O6 | Sn(IV)(H2O)6 | 907.20 | -59.94 | -22.40 | i |
| SnC8H12O8 | Sn(IV)O8 (ACETSN01) | -424.10 | 45.35 | 32.15 | i |
| SnF | Tin fluoride | -9.00 | -25.02 | -7.37 | bbbbb |
| SnC10N4H26F | Sn(IV)N4CF(+) (ROCVAG) | 51.40 | 27.69 | -0.43 | i |
| SnF2 | Tin difluoride | -116.00 | 17.35 | 2.44 | bbbbb |
| SnC2H6F2 | Dimethyltin difluoride | -139.50 | 8.75 | 0.82 | i |
| SnF4 | Tetrafluorostannane | -243.60 | 10.36 | -7.01 | i |
| SnF6 | Sn(IV)F6(2-) (JOZXIF) | -436.40 | 38.56 | 2.70 | i |
| SnS | Tin sulfide | 28.50 | 14.96 | 5.53 | c |
| SnC4H12S | Sn(CH3S)(Me3) | -16.10 | -0.64 | -1.50 | i |
| SnC6H12S4O2 | Sn(IV)S2C2 (ACELID) | -73.90 | 15.85 | 2.49 | i |
| SnCl | Tin chloride | 16.00 | -17.12 | -2.98 | bbbbb |
| SnC3H9Cl | Trimethyltin chloride | -46.40 | 10.47 | 7.45 | ssss |
| SnC6H15Cl | Triethyltin chloride | -46.20 | 5.06 | -4.26 | gg |
| SnC14H12S4Cl | Sn(IV)S4Cl(-) (BTHSNA10) | -73.90 | -33.02 | -26.66 | i |
| SnCl2 | Tin dichloride | -56.40 | 25.01 | 11.57 | bbbbb |
| SnC2H6Cl2 | Dimethyltin dichloride | -71.00 | 7.28 | 4.29 | ccccc |
| SnC3H9Cl2 | Sn(IV)Cl2C3(-) (BEPFIL) | -125.90 | 3.39 | 0.43 | i |
| SnC22N4H22Cl2 | Sn(IV)N4Cl2 (WATTIU) | 45.10 | -26.57 | -10.97 | i |
| SnC12H12Cl2O | Sn(IV)C2Cl2O (ADIDUM) | -54.70 | -1.07 | -5.20 | i |
| SnC8H14Cl2O4 | Sn(IV)O2C2Cl2 (BCMESN) | -255.90 | 18.09 | 4.76 | i |
| SnC10H14Cl2O4 | Sn(IV)O4Cl2 (ACCLTI) | -258.50 | -6.69 | -3.00 | i |
| SnCN2H4SCl2 | Sn(II)SCl2 (CAPWEV) | -64.10 | -0.70 | -1.25 | i |
| SnC6H10S4Cl2O2 | Sn(IV)S4Cl2 (CIHDEC) | -153.80 | 14.74 | 16.03 | i |
| SnCl3 | Sn(II)Cl3(-) (BITXUX) | -157.30 | 5.33 | -1.49 | i |
| SnCH3Cl3 | Methyltin trichloride | -99.80 | 13.19 | 10.12 | gg |
| SnC2H5Cl3 | Ethyltin trichloride | -102.00 | 13.48 | 7.72 | gg |
| SnCl4 | Tin tetrachloride | -112.70 | 7.31 | 3.98 | c |
| SnC12H10Cl4 | Sn(IV)Cl4C2(2-) (ARAWAR) | -105.10 | -7.25 | -3.40 | i |
| SnH4Cl4O2 | Sn(IV)O2Cl4 (CIMWIE) | -229.20 | -7.29 | -12.85 | i |
| SnCl6 | Sn(IV)Cl6(2-) (AMCLSN10) | -241.70 | -11.20 | 2.30 | i |
| SnGeC6H18 | GeMe3-SnMe3 | -39.70 | 4.73 | 8.38 | ssss |
| SnSe | Tin selenide | 28.90 | -3.92 | -1.45 | cccc |
| SnBr | Tin bromide | 24.00 | -6.77 | 2.49 | bbbbb |
| SnC3H9Br | Trimethyltin bromide | -33.60 | 8.20 | 6.66 | ddddd |
| SnC12H27Br | Tri-n-butyltin bromide | -65.70 | 4.59 | -3.78 | o |
| SnBr2 | Tin dibromide | -29.00 | 14.35 | 8.51 | bbbbb |
| SnC2H6Br2 | Dimethyltin dibromide | -52.60 | 7.38 | 7.97 | i |
| SnC6H10S4Br2O2 | Sn(IV)S4Br2 (CARSNA) | -103.00 | -17.79 | -11.96 | i |
| SnBr3 | Sn(II)Br3(-) (BITYAE) | -130.90 | 10.86 | 2.25 | i |
| SnBr4 | Tin tetrabromide | -75.20 | -0.88 | 2.27 | c |
| SnBr6 | Sn(IV)Br6(2-) (BUJPUR) | -185.50 | -5.84 | -4.83 | i |
| Sn2C6H18 | Hexamethylditin | -6.40 | -16.64 | 1.26 | g |
| Sn2C36H30 | Hexaphenyldistannane | 204.30 | -39.11 | -12.90 | g |
| Sn2C36H30O | (C6H5)3Sn-O-Sn(c6h5)3 | 147.90 | -13.97 | 10.47 | g |
| Sn2C9H24SCl2O | Sn(IV)C3OCl (ACEYIQ) | -102.60 | 0.54 | -6.06 | i |
| Sb | Antimony, dication | 646.00 | -39.37 | -12.13 | c |
| Sb | Antimony, cation | 262.40 | 11.00 | -11.96 | d |
| Sb | Antimony, atom | 63.20 | 0.00 | 0.00 | cccc |
| SbH3 | Stibine |