Date: Thu May 07 09:10:18 2015
Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
H | Hydrogen, cation | 365.72 |
-58.34 |
-54.26 |
-37.80 |
-12.14 |
-50.81 |
-39.05 |
-39.05 |
H | Hydrogen, atom | 52.10 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
H2 | Hydrogen | 0.00 |
-32.01 |
-25.73 |
-1.90 |
-13.39 |
-5.18 |
0.72 |
0.72 |
C | Carbon, cation | 430.64 |
-70.19 |
-57.77 |
-48.07 |
-32.32 |
-31.81 |
-41.24 |
-41.24 |
C | Carbon, atom | 170.89 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
CH | Methylidyne | 142.40 |
-3.24 |
-0.95 |
-2.84 |
4.43 |
2.63 |
1.18 |
1.18 |
CH2 | Methylene, singlet | 99.80 |
3.08 |
6.10 |
2.31 |
13.42 |
11.05 |
7.56 |
7.56 |
CH2 | Methylene, triplet | 99.80 |
-20.98 |
-25.47 |
-27.55 |
-27.30 |
-21.78 |
-25.19 |
-25.19 |
CH3 | Methyl, cation | 261.00 |
-8.68 |
-3.70 |
-15.14 |
-4.46 |
-8.66 |
-17.13 |
-17.13 |
CH4 | Methane | -17.89 |
3.49 |
5.60 |
4.00 |
4.86 |
9.10 |
5.93 |
5.93 |
C2H2 | Acetylene | 54.34 |
2.80 |
2.41 |
-7.90 |
-3.65 |
0.44 |
3.53 |
3.53 |
C2H3 | Vinyl, cation | 266.00 |
-5.53 |
-4.49 |
-13.55 |
-2.09 |
-4.57 |
-0.34 |
-0.34 |
C2H3 | Vinyl | 59.60 |
-1.61 |
-2.24 |
0.42 |
3.66 |
5.15 |
4.17 |
4.17 |
C2H4 | Ethylene, cation | 257.00 |
-11.31 |
-10.40 |
-18.12 |
-8.30 |
-13.16 |
-18.71 |
-18.71 |
C2H4 | Ethylene | 12.45 |
1.41 |
3.26 |
2.31 |
4.16 |
4.00 |
2.93 |
2.93 |
C2H4 | Methylmethylene | 90.30 |
-11.41 |
-10.03 |
-8.13 |
-1.68 |
-2.63 |
-1.95 |
-1.95 |
C2H5 | Ethyl, cation | 216.00 |
-1.51 |
-0.12 |
-3.36 |
6.45 |
0.77 |
3.65 |
3.65 |
C2H5 | Ethyl radical | 25.00 |
-8.08 |
-7.81 |
-8.66 |
-7.69 |
-6.89 |
-12.20 |
-12.20 |
C2H6 | Ethane | -20.04 |
1.84 |
4.22 |
2.54 |
1.88 |
2.60 |
0.29 |
0.29 |
C3 | Carbon, trimer | 196.00 |
-19.86 |
-18.05 |
0.00 |
10.63 |
16.43 |
24.30 |
24.30 |
C3H3 | Cyclopropenyl, cation | 257.00 |
14.21 |
11.25 |
11.13 |
12.81 |
19.37 |
15.52 |
15.52 |
C3H3 | Propynyl, cation | 281.00 |
-1.13 |
-0.60 |
-16.59 |
-5.69 |
-7.36 |
-15.60 |
-15.60 |
C3H4 | Allene | 45.63 |
-8.78 |
-8.11 |
-1.53 |
1.40 |
0.48 |
-1.73 |
-1.73 |
C3H4 | Cyclopropene | 66.20 |
-2.99 |
-5.28 |
3.16 |
1.94 |
8.58 |
2.07 |
2.07 |
C3H4 | Propyne | 44.39 |
1.60 |
0.97 |
-6.32 |
-4.20 |
-1.01 |
-3.03 |
-3.03 |
C3H5 | Allyl, cation | 226.00 |
2.53 |
4.17 |
-3.60 |
6.66 |
0.18 |
-4.65 |
-4.65 |
C3H5 | Cyclopropyl, cation | 235.00 |
18.34 |
15.51 |
18.45 |
26.78 |
25.57 |
23.86 |
23.86 |
C3H5 | Propenyl, cation | 237.00 |
-8.30 |
-9.39 |
-9.04 |
1.20 |
-3.36 |
3.07 |
3.07 |
C3H5 | Allyl | 40.00 |
-8.64 |
-8.74 |
-9.69 |
-8.84 |
-9.83 |
-14.66 |
-14.66 |
C3H6 | Cyclopropane | 12.73 |
-0.71 |
-1.48 |
4.52 |
3.50 |
5.01 |
-1.55 |
-1.55 |
C3H6 | Propene | 4.88 |
-0.69 |
0.74 |
1.16 |
1.49 |
1.66 |
0.07 |
0.07 |
C3H7 | i-Propyl radical | 16.80 |
-11.01 |
-11.02 |
-10.54 |
-11.49 |
-10.17 |
-15.46 |
-15.46 |
C3H8 | Propane | -24.83 |
1.74 |
3.86 |
2.22 |
1.17 |
0.53 |
-0.15 |
-0.15 |
C4 | Carbon, tetramer | 232.00 |
16.19 |
15.62 |
24.67 |
29.27 |
34.08 |
39.30 |
39.30 |
C4H2 | Diacetylene | 113.00 |
-0.29 |
-2.15 |
-17.00 |
-10.58 |
-6.96 |
-9.84 |
-9.84 |
C4H4 | Vinylacetylene | 72.80 |
-3.09 |
-3.68 |
-10.69 |
-6.47 |
-4.91 |
-7.26 |
-7.26 |
C4H6 | 1,2-Butadiene | 38.80 |
-9.82 |
-8.66 |
-2.54 |
-0.85 |
-1.73 |
-5.30 |
-5.30 |
C4H6 | 1,3-Butadiene | 26.01 |
1.16 |
2.45 |
3.28 |
4.98 |
3.86 |
2.90 |
2.90 |
C4H6 | 1-Butyne | 39.50 |
2.17 |
1.66 |
-6.08 |
-3.86 |
-2.05 |
-3.40 |
-3.40 |
C4H6 | 2-Butyne | 34.70 |
0.62 |
0.44 |
-4.89 |
-4.97 |
-2.77 |
-9.85 |
-9.85 |
C4H6 | Bicyclobutane | 51.90 |
13.64 |
7.61 |
19.08 |
17.29 |
26.15 |
12.11 |
12.11 |
C4H6 | Cyclobutene | 37.45 |
-0.26 |
-3.69 |
-1.62 |
0.17 |
8.26 |
-6.48 |
-6.48 |
C4H6 | Methyl cyclopropene | 58.20 |
-5.05 |
-8.05 |
2.16 |
-0.63 |
6.56 |
-4.48 |
-4.48 |
C4H6 | Methylenecyclopropane | 47.92 |
-9.82 |
-12.09 |
-2.73 |
-3.45 |
-0.31 |
-10.07 |
-10.07 |
C4H7 | 2-Butenyl, cation | 200.00 |
4.92 |
4.79 |
2.71 |
12.52 |
6.23 |
6.91 |
6.91 |
C4H7 | Cyclobutyl, cation | 213.00 |
6.62 |
2.30 |
1.45 |
12.55 |
13.12 |
8.35 |
8.35 |
C4H8 | 1-Butene | -0.20 |
-0.10 |
1.43 |
1.70 |
1.93 |
0.56 |
0.53 |
0.53 |
C4H8 | cis-2-Butene | -1.86 |
-2.25 |
-0.64 |
-0.29 |
-0.65 |
-0.30 |
-2.52 |
-2.52 |
C4H8 | Cyclobutane | 6.78 |
-9.05 |
-10.29 |
-11.36 |
-10.62 |
-7.82 |
-18.72 |
-18.72 |
C4H8 | Isobutene | -4.30 |
-1.35 |
-0.75 |
0.63 |
0.93 |
3.10 |
2.25 |
2.25 |
C4H8 | trans-2-Butene | -3.00 |
-2.08 |
-0.46 |
0.46 |
-0.82 |
-0.40 |
-2.13 |
-2.13 |
C4H9 | Isobutyl, cation | 176.00 |
-12.39 |
-16.13 |
-7.96 |
2.70 |
-1.26 |
11.92 |
11.92 |
C4H9 | Isobutyl | 4.50 |
-9.02 |
-9.52 |
-8.63 |
-10.45 |
-7.21 |
-11.38 |
-11.38 |
C4H10 | Isobutane | -32.41 |
3.46 |
4.90 |
3.00 |
2.83 |
2.99 |
5.58 |
5.58 |
C4H10 | n-Butane, trans | -30.36 |
2.15 |
4.32 |
2.72 |
1.25 |
-0.82 |
0.61 |
0.61 |
C5H5 | Cyclopentadienyl, anion | 21.30 |
-9.07 |
-3.75 |
2.39 |
-5.45 |
3.81 |
-2.43 |
-2.43 |
C5H6 | Cyclopentadiene | 32.10 |
0.20 |
-0.02 |
-0.89 |
-0.40 |
4.90 |
-0.08 |
-0.08 |
C5H8 | 1,2-Dimethyl cyclopropene | 46.40 |
-2.95 |
-6.14 |
5.04 |
0.65 |
8.36 |
-7.15 |
-7.15 |
C5H8 | 1,4-Pentadiene | 25.30 |
-2.91 |
-1.88 |
-0.03 |
1.25 |
-0.58 |
-0.69 |
-0.69 |
C5H8 | 1,cis-3-Pentadiene | 19.10 |
-0.68 |
0.40 |
2.54 |
1.91 |
1.79 |
0.90 |
0.90 |
C5H8 | 1,trans-3-Pentadiene | 18.10 |
-0.27 |
1.05 |
2.60 |
3.29 |
2.46 |
0.98 |
0.98 |
C5H8 | Bicyclo(2.1.0)-pentane | 37.30 |
-0.40 |
-5.83 |
-0.77 |
0.44 |
8.69 |
-7.17 |
-7.17 |
C5H8 | Cyclopentene | 8.30 |
-2.92 |
-3.22 |
-4.80 |
-5.34 |
-5.39 |
-8.69 |
-8.69 |
C5H8 | Isoprene | 18.00 |
0.51 |
1.34 |
2.48 |
4.10 |
5.18 |
5.34 |
5.34 |
C5H8 | Methylene cyclobutane | 29.10 |
-10.67 |
-13.98 |
-11.51 |
-9.45 |
-4.03 |
-18.26 |
-18.26 |
C5H8 | Spiropentane | 44.30 |
-5.82 |
-11.09 |
1.31 |
-1.25 |
6.09 |
-10.68 |
-10.68 |
C5H9 | Cyclopentyl, cation | 188.00 |
-0.54 |
-2.29 |
-3.03 |
5.43 |
-2.14 |
6.14 |
6.14 |
C5H10 | 2-Methyl-2-butene | -9.92 |
-3.55 |
-2.19 |
-1.25 |
-2.14 |
-0.03 |
-0.29 |
-0.29 |
C5H10 | cis-2-Pentene | -6.14 |
-2.75 |
-1.04 |
-0.34 |
-1.64 |
-2.87 |
-2.71 |
-2.71 |
C5H10 | cis-Dimethylcyclopropane | 1.30 |
-1.46 |
-3.52 |
1.66 |
0.47 |
3.41 |
-3.46 |
-3.46 |
C5H10 | Cyclopentane | -18.30 |
-1.65 |
-1.83 |
-4.20 |
-5.65 |
-10.56 |
-12.23 |
-12.23 |
C5H10 | trans-2-Pentene | -7.90 |
-1.86 |
-0.04 |
0.65 |
-0.87 |
-1.88 |
-2.35 |
-2.35 |
C5H11 | Neopentyl, anion | 3.20 |
3.88 |
11.39 |
-1.86 |
-7.04 |
-6.13 |
-18.42 |
-18.42 |
C5H12 | Isopentane | -36.80 |
3.34 |
5.12 |
3.34 |
2.49 |
1.35 |
6.72 |
6.72 |
C5H12 | n-Pentane | -35.10 |
1.81 |
4.08 |
2.47 |
0.56 |
-2.94 |
0.61 |
0.61 |
C5H12 | Neopentane | -40.30 |
4.77 |
5.28 |
2.28 |
4.40 |
7.47 |
15.63 |
15.63 |
C6H6 | Benzene | 19.81 |
3.15 |
4.38 |
3.21 |
3.58 |
2.15 |
1.44 |
1.44 |
C6H6 | Fulvene | 47.50 |
7.56 |
6.20 |
5.81 |
8.65 |
15.09 |
6.12 |
6.12 |
C6H8 | (E)-1,3,5-Hexatriene | 40.10 |
-0.09 |
1.07 |
3.44 |
4.90 |
2.74 |
2.39 |
2.39 |
C6H8 | (Z)-1,3,5-Hexatriene | 41.10 |
0.05 |
1.00 |
3.63 |
4.46 |
2.88 |
2.69 |
2.69 |
C6H8 | 1,3-Cyclohexadiene | 25.40 |
-5.19 |
-6.07 |
-6.33 |
-5.11 |
-7.98 |
-10.98 |
-10.98 |
C6H8 | 1,4-Cyclohexadiene | 25.00 |
-5.02 |
-6.27 |
-6.01 |
-5.64 |
-8.07 |
-10.71 |
-10.71 |
C6H10 | 1,2-Dimethylcyclobutene | 19.80 |
-3.34 |
-7.75 |
-3.61 |
-3.71 |
7.07 |
-13.46 |
-13.46 |
C6H10 | 1,5-Hexadiene | 20.10 |
-2.92 |
-1.71 |
0.11 |
0.90 |
-2.37 |
-0.54 |
-0.54 |
C6H10 | 1-Methyl cyclopentene | -1.05 |
-3.72 |
-4.48 |
-5.28 |
-6.06 |
-4.60 |
-9.25 |
-9.25 |
C6H10 | 3-Methyl cyclopentene | 2.31 |
-2.84 |
-3.48 |
-5.21 |
-5.01 |
-4.38 |
-6.04 |
-6.04 |
C6H10 | 4-Methyl cyclopentene | 3.50 |
-4.28 |
-5.04 |
-6.49 |
-6.58 |
-5.87 |
-6.64 |
-6.64 |
C6H10 | Bicyclopropyl | 30.90 |
-1.42 |
-5.93 |
6.52 |
5.10 |
8.58 |
-2.32 |
-2.32 |
C6H10 | Cyclohexene | -1.08 |
-2.27 |
-2.93 |
-4.31 |
-3.87 |
-9.04 |
-8.91 |
-8.91 |
C6H11 | Cyclohexyl, cation | 177.00 |
1.12 |
-1.12 |
-0.39 |
9.00 |
-2.85 |
9.81 |
9.81 |
C6H12 | 1-Hexene | -10.06 |
-0.38 |
1.26 |
1.54 |
0.92 |
-3.31 |
0.92 |
0.92 |
C6H12 | 2,3-Dimethyl-1-butene | -15.74 |
0.96 |
2.09 |
1.79 |
3.32 |
5.16 |
8.46 |
8.46 |
C6H12 | 2,3-Dimethyl-2-butene | -16.80 |
-3.66 |
-2.93 |
-2.26 |
-5.15 |
2.51 |
6.41 |
6.41 |
C6H12 | (Z)-3-Methyl-2-pentene | -14.79 |
-2.22 |
-0.49 |
-0.33 |
-0.79 |
-0.43 |
2.34 |
2.34 |
C6H12 | 4-Methyl-1-pentene | -11.82 |
0.52 |
1.88 |
1.55 |
2.49 |
0.71 |
6.09 |
6.09 |
C6H12 | Cyclohexane | -29.49 |
2.06 |
1.98 |
-1.35 |
-1.61 |
-9.13 |
-5.35 |
-5.35 |
C6H14 | 2,2-Dimethyl butane | -44.35 |
5.26 |
6.34 |
3.32 |
4.95 |
6.64 |
18.23 |
18.23 |
C6H14 | 2,3-Dimethyl butane | -42.49 |
4.41 |
6.10 |
3.72 |
3.18 |
3.58 |
14.69 |
14.69 |
C6H14 | 2-Methyl pentane | -41.66 |
3.01 |
4.94 |
3.30 |
1.93 |
-0.62 |
7.02 |
7.02 |
C6H14 | 3-Methyl pentane | -41.10 |
3.28 |
5.43 |
3.72 |
2.21 |
-0.24 |
8.07 |
8.07 |
C6H14 | n-Hexane | -39.92 |
1.57 |
3.89 |
2.29 |
-0.06 |
-4.98 |
0.71 |
0.71 |
C7H7 | Benzyl, cation | 212.00 |
13.60 |
12.48 |
4.74 |
15.34 |
10.04 |
5.96 |
5.96 |
C7H7 | Tropylium, cation | 209.00 |
9.41 |
6.52 |
6.11 |
11.92 |
1.37 |
-1.41 |
-1.41 |
C7H8 | Cycloheptatriene | 43.20 |
-4.65 |
-5.82 |
-4.12 |
-0.77 |
-4.98 |
-9.47 |
-9.47 |
C7H8 | Norbornadiene | 59.70 |
-0.56 |
-2.67 |
-9.49 |
-1.01 |
7.91 |
3.10 |
3.10 |
C7H8 | Toluene | 11.99 |
1.21 |
2.21 |
1.68 |
2.04 |
2.35 |
1.49 |
1.49 |
C7H12 | 1,2-Dimethyl cyclopentene | -9.89 |
-4.25 |
-4.91 |
-5.44 |
-7.08 |
-3.79 |
-8.25 |
-8.25 |
C7H12 | 1-Ethyl cyclopentene | -5.98 |
-2.99 |
-3.27 |
-4.90 |
-5.42 |
-5.49 |
-7.99 |
-7.99 |
C7H12 | 1-Methyl cyclohexene | -19.42 |
6.20 |
5.41 |
4.51 |
4.91 |
1.51 |
2.30 |
2.30 |
C7H12 | Norbornane | -12.40 |
3.12 |
1.81 |
-5.74 |
-1.39 |
-2.13 |
1.87 |
1.87 |
C7H14 | 1,1-Dimethyl cyclopentane | -33.05 |
0.29 |
-0.84 |
-4.37 |
-2.91 |
-3.98 |
2.97 |
2.97 |
C7H14 | 1,2-cis-Dimethyl cyclopentane | -30.96 |
0.13 |
-0.40 |
-3.57 |
-3.02 |
-6.43 |
-1.44 |
-1.44 |
C7H14 | 1,2-trans-Dimethyl cyclopentane | -32.67 |
-0.02 |
-0.63 |
-2.99 |
-3.32 |
-6.60 |
-1.93 |
-1.93 |
C7H14 | 1,3-cis-Dimethyl cyclopentane | -31.93 |
-0.70 |
-1.57 |
-3.88 |
-4.08 |
-7.49 |
-3.40 |
-3.40 |
C7H14 | 1-Heptene | -14.89 |
-0.66 |
1.09 |
1.38 |
0.32 |
-5.34 |
1.02 |
1.02 |
C7H14 | Ethyl cyclopentane | -30.37 |
-0.84 |
-0.94 |
-3.55 |
-4.60 |
-10.04 |
-6.31 |
-6.31 |
C7H14 | Methyl-cyclohexane | -36.99 |
3.10 |
2.84 |
-0.53 |
0.03 |
-6.79 |
0.70 |
0.70 |
C7H16 | 2,2,3-Trimethyl butane | -48.69 |
5.59 |
6.76 |
3.59 |
4.91 |
8.54 |
26.53 |
26.53 |
C7H16 | 2,2-Dimethyl pentane | -49.29 |
4.89 |
6.17 |
3.47 |
3.86 |
4.81 |
18.86 |
18.86 |
C7H16 | 2,3-Dimethyl pentane | -47.62 |
5.21 |
7.26 |
5.18 |
4.21 |
2.89 |
15.59 |
15.59 |
C7H16 | 2,4-Dimethyl pentane | -48.30 |
5.36 |
6.29 |
5.48 |
3.20 |
3.13 |
15.10 |
15.10 |
C7H16 | 2-Methyl hexane | -46.60 |
2.85 |
4.87 |
3.25 |
1.43 |
-2.54 |
7.26 |
7.26 |
C7H16 | 3,3-Dimethyl pentane | -48.17 |
5.80 |
7.40 |
4.70 |
4.43 |
5.91 |
21.19 |
21.19 |
C7H16 | 3-Ethyl pentane | -45.34 |
3.53 |
6.22 |
5.10 |
2.64 |
-1.20 |
10.07 |
10.07 |
C7H16 | 3-Methyl hexane | -45.96 |
2.95 |
5.21 |
3.73 |
1.24 |
-2.20 |
8.41 |
8.41 |
C7H16 | n-Heptane | -44.85 |
1.39 |
3.81 |
2.23 |
-0.56 |
-6.91 |
0.92 |
0.92 |
C8H8 | Cubane | 148.70 |
-23.06 |
-42.16 |
-48.64 |
-35.04 |
2.41 |
-49.75 |
-49.75 |
C8H8 | Cyclooctatetraene | 70.70 |
-11.07 |
-12.29 |
-8.74 |
-4.13 |
-7.30 |
-14.62 |
-14.62 |
C8H8 | Styrene | 35.30 |
1.81 |
2.92 |
2.57 |
3.81 |
3.33 |
3.62 |
3.62 |
C8H10 | Ethylbenzene | 7.15 |
1.33 |
3.01 |
2.03 |
2.22 |
1.42 |
1.50 |
1.50 |
C8H10 | m-Xylene | 4.14 |
-0.77 |
-0.16 |
0.17 |
0.57 |
2.62 |
1.67 |
1.67 |
C8H10 | o-Xylene | 4.56 |
-0.23 |
1.16 |
0.10 |
0.88 |
2.78 |
3.67 |
3.67 |
C8H10 | p-Xylene | 4.31 |
-0.61 |
0.36 |
0.04 |
0.38 |
2.40 |
1.32 |
1.32 |
C8H12 | 1,5-Cyclooctadiene | 13.70 |
0.00 |
-0.89 |
3.57 |
3.08 |
-3.31 |
-2.43 |
-2.43 |
C8H12 | 4-Vinyl cyclohexene | 16.62 |
-3.59 |
-4.44 |
-4.50 |
-1.86 |
-6.94 |
-3.57 |
-3.57 |
C8H14 | 1-Octyne | 19.29 |
1.94 |
1.64 |
-6.00 |
-5.39 |
-9.29 |
-2.24 |
-2.24 |
C8H14 | 2,5-Dimethyl 2,4-hexadiene | -4.59 |
-5.01 |
-4.57 |
-0.71 |
-3.86 |
1.49 |
4.62 |
4.62 |
C8H14 | 2-Octyne | 15.24 |
0.37 |
0.30 |
-5.20 |
-6.34 |
-9.79 |
-9.96 |
-9.96 |
C8H14 | 3,4-Dimethyl-(E,E)-2,4-hexadiene | -0.54 |
-5.29 |
-3.23 |
-1.12 |
-0.94 |
0.69 |
7.26 |
7.26 |
C8H14 | 3,4-Dimethyl-(E,Z)-2,4-hexadiene | 0.74 |
-9.47 |
-7.41 |
-4.94 |
-6.16 |
-0.60 |
-2.64 |
-2.64 |
C8H14 | 3,4-Dimethyl-(Z,Z)-2,4-hexadiene | -0.92 |
-8.59 |
-6.05 |
-3.93 |
-3.88 |
0.47 |
-0.77 |
-0.77 |
C8H14 | 3-Octyne | 14.94 |
1.24 |
1.26 |
-4.56 |
-5.14 |
-8.54 |
-10.20 |
-10.20 |
C8H14 | 4-Octyne | 14.36 |
1.66 |
1.45 |
-4.16 |
-4.60 |
-8.02 |
-9.73 |
-9.73 |
C8H14 | Bicyclo(2.2.2)-octane | -24.10 |
0.85 |
-1.38 |
-8.24 |
-3.79 |
-12.05 |
-2.36 |
-2.36 |
C8H14 | Bicyclo-2,2,2-octane | -23.70 |
0.45 |
-1.78 |
-8.64 |
-4.19 |
-12.45 |
-2.75 |
-2.75 |
C8H16 | 1-Octene | -19.82 |
-0.83 |
1.02 |
1.32 |
-0.18 |
-7.27 |
1.23 |
1.23 |
C8H16 | Ethylcyclohexane | -41.05 |
2.58 |
2.76 |
-0.44 |
-0.64 |
-8.76 |
1.54 |
1.54 |
C8H18 | 2,2,3,3-Tetramethyl butane | -53.99 |
6.62 |
7.39 |
3.49 |
6.61 |
14.02 |
41.30 |
41.30 |
C8H18 | 2,2,3,3-Tetramethylbutane | -53.83 |
6.46 |
7.23 |
3.33 |
6.47 |
13.86 |
41.14 |
41.14 |
C8H18 | 2,2,3-Trimethyl pentane | -52.60 |
4.90 |
6.43 |
3.21 |
3.64 |
6.47 |
28.07 |
28.07 |
C8H18 | 2,2,4-Trimethyl pentane | -53.57 |
4.40 |
5.41 |
3.19 |
3.68 |
5.78 |
24.34 |
24.34 |
C8H18 | 2,2-Dimethyl hexane | -53.71 |
4.16 |
5.59 |
2.92 |
2.84 |
2.38 |
18.60 |
18.60 |
C8H18 | 2,3,3-Trimethyl pentane | -51.73 |
5.43 |
7.01 |
3.27 |
3.88 |
6.90 |
29.44 |
29.44 |
C8H18 | 2,3,4-Trimethyl pentane | -51.97 |
6.31 |
7.49 |
5.79 |
4.42 |
5.29 |
23.15 |
23.15 |
C8H18 | 2,3-Dimethyl hexane | -51.13 |
3.50 |
5.69 |
3.85 |
2.30 |
-0.44 |
14.58 |
14.58 |
C8H18 | 2,4-Dimethyl hexane | -52.44 |
3.85 |
5.87 |
4.43 |
1.97 |
0.13 |
14.95 |
14.95 |
C8H18 | 2,5-Dimethyl hexane | -53.21 |
4.02 |
5.79 |
4.21 |
2.45 |
-0.15 |
13.84 |
13.84 |
C8H18 | 2-Methyl heptane | -51.50 |
2.64 |
4.77 |
3.16 |
0.90 |
-4.50 |
7.43 |
7.43 |
C8H18 | 3,3-Dimethyl hexane | -52.61 |
4.96 |
6.70 |
4.34 |
3.58 |
3.62 |
21.39 |
21.39 |
C8H18 | 3,4-Dimethyl hexane | -50.91 |
4.45 |
6.48 |
4.55 |
1.88 |
1.39 |
19.31 |
19.31 |
C8H18 | 3-Ethyl hexane | -50.40 |
3.29 |
6.14 |
5.28 |
0.57 |
-2.96 |
10.61 |
10.61 |
C8H18 | 3-Ethyl-2-methyl pentane | -50.48 |
4.13 |
6.63 |
5.24 |
3.00 |
1.13 |
18.97 |
18.97 |
C8H18 | 3-Ethyl-3-methyl pentane | -51.38 |
6.94 |
8.62 |
6.50 |
4.42 |
5.55 |
25.67 |
25.67 |
C8H18 | 3-Methyl heptane | -50.82 |
2.67 |
5.07 |
3.60 |
0.66 |
-4.20 |
8.57 |
8.57 |
C8H18 | 4-Methyl heptane | -50.69 |
2.47 |
4.86 |
3.58 |
0.45 |
-4.29 |
8.61 |
8.61 |
C8H18 | n-Octane | -49.86 |
1.30 |
3.82 |
2.25 |
-0.99 |
-8.76 |
1.20 |
1.20 |
C9H10 | alpha-Methyl styrene | 28.27 |
-1.31 |
-0.05 |
-0.11 |
2.76 |
4.16 |
2.18 |
2.18 |
C9H10 | Cyclopropyl benzene | 36.02 |
1.49 |
-0.12 |
5.22 |
6.24 |
8.15 |
1.52 |
1.52 |
C9H18 | 1,3,5-Trimethyl cyclohexane | -51.48 |
4.77 |
4.28 |
0.67 |
2.87 |
-2.59 |
12.53 |
12.53 |
C9H18 | cis-cis-trans-1,3,5-Trimethyl cyclohexane | -49.37 |
3.95 |
3.37 |
0.26 |
1.92 |
-3.23 |
11.62 |
11.62 |
C9H20 | 3,3-Diethylpentane | -55.41 |
5.17 |
8.18 |
6.26 |
3.75 |
3.81 |
27.49 |
27.49 |
C9H20 | n-Nonane | -54.66 |
1.00 |
3.62 |
2.05 |
-1.62 |
-10.82 |
1.28 |
1.28 |
C10H8 | Azulene | 73.50 |
5.63 |
2.70 |
6.41 |
7.73 |
10.79 |
-1.50 |
-1.50 |
C10H8 | Naphthalene | 36.05 |
3.67 |
4.03 |
1.84 |
4.51 |
4.42 |
2.15 |
2.15 |
C10H10 | 1,4-Dicyclopropylbuta-1,3-diyne | 134.30 |
5.21 |
-2.78 |
0.90 |
3.98 |
6.92 |
-16.61 |
-16.61 |
C10H10 | 1-Butynl benzene | 59.42 |
3.97 |
3.32 |
-2.56 |
-0.01 |
-0.53 |
-7.45 |
-7.45 |
C10H10 | 2a,4a,6a,6b-Tetrahydrocyclopentapentalene | 53.10 |
-0.87 |
-5.89 |
-9.97 |
-4.67 |
3.01 |
-5.53 |
-5.53 |
C10H10 | Bulvalene | 79.85 |
-9.71 |
-17.78 |
-9.96 |
-3.12 |
-4.56 |
-16.46 |
-16.46 |
C10H10 | Diisopropenyldiacetylene | 118.10 |
-0.41 |
-3.00 |
-10.11 |
-3.36 |
-0.78 |
-15.14 |
-15.14 |
C10H10 | Tricyclo[6.2.0.0]deca-1(8),2,6-triene | 74.00 |
-2.52 |
-11.83 |
-6.58 |
-2.58 |
14.91 |
-19.92 |
-19.92 |
C10H12 | 1,2,6,7-Cyclodecatetraene | 85.11 |
-23.31 |
-23.81 |
-8.48 |
-5.44 |
-13.65 |
-17.34 |
-17.34 |
C10H12 | Dispiro[2.2.2.2]deca-4,9-diene | 72.30 |
-8.22 |
-16.10 |
-5.59 |
-1.15 |
5.10 |
-7.21 |
-7.21 |
C10H12 | Tetralin | 6.22 |
-1.49 |
-1.98 |
-4.30 |
-2.28 |
-6.13 |
-4.97 |
-4.97 |
C10H14 | (1-Methylpropyl) benzene | -4.17 |
2.69 |
4.76 |
3.17 |
4.04 |
2.75 |
8.86 |
8.86 |
C10H14 | (2-Methylpropyl) benzene | -5.15 |
2.42 |
4.00 |
2.87 |
3.86 |
2.61 |
8.80 |
8.80 |
C10H14 | 1,2,3,4-Tetramethyl benzene | -8.61 |
-1.94 |
-1.26 |
-2.07 |
-2.57 |
6.45 |
12.34 |
12.34 |
C10H14 | 1,2,3,4-Tetramethylfulvene | 19.90 |
-3.76 |
-5.11 |
-4.10 |
-2.57 |
10.33 |
0.12 |
0.12 |
C10H14 | 1,2,3,5-Tetramethyl benzene | -10.33 |
-3.22 |
-1.98 |
-2.18 |
-1.10 |
3.87 |
7.25 |
7.25 |
C10H14 | 1,2,4,5-Tetramethyl benzene | -11.30 |
-1.62 |
-0.58 |
-1.23 |
-1.21 |
5.89 |
8.13 |
8.13 |
C10H14 | tert-Butyl benzene | -5.42 |
4.19 |
5.51 |
2.75 |
5.63 |
9.40 |
21.04 |
21.04 |
C10H14 | Tetrahydrotriquinacene | 3.00 |
-3.58 |
-8.51 |
-13.04 |
-10.53 |
-11.65 |
-13.78 |
-13.78 |
C10H16 | 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene | -5.90 |
-5.62 |
-6.00 |
-6.30 |
-6.13 |
6.16 |
-0.57 |
-0.57 |
C10H16 | Adamantane | -31.90 |
3.26 |
-1.27 |
-12.22 |
-2.87 |
-11.44 |
5.38 |
5.38 |
C10H16 | Camphene | -6.80 |
5.10 |
3.11 |
-3.77 |
5.01 |
12.17 |
21.39 |
21.39 |
C10H16 | Perhydrotriquinacene | -24.46 |
-2.00 |
-6.80 |
-11.93 |
-10.69 |
-16.03 |
-14.39 |
-14.39 |
C10H18 | 1-Methyl-4-(1-methylethyl)-cyclohexene | -26.48 |
0.55 |
-0.54 |
-0.67 |
-1.15 |
-2.18 |
8.14 |
8.14 |
C10H18 | 4-Methyl-1-(1-methylethyl)-cyclohexene | -26.58 |
-2.62 |
-2.96 |
-5.06 |
-2.71 |
-5.82 |
2.83 |
2.83 |
C10H18 | cis-Decalin | -40.45 |
6.55 |
4.31 |
0.26 |
3.19 |
-10.04 |
3.21 |
3.21 |
C10H18 | Spiro(4-5)decane | -34.68 |
-2.44 |
-4.64 |
-9.38 |
-7.79 |
-15.13 |
-2.60 |
-2.60 |
C10H18 | trans-Decalin | -43.54 |
3.12 |
1.27 |
-3.61 |
-1.08 |
-12.84 |
1.62 |
1.62 |
C10H20 | (E)-2,2,5,5-Tetramethyl-3-hexene | -39.90 |
3.21 |
4.10 |
0.74 |
5.76 |
10.74 |
29.51 |
29.51 |
C10H20 | (Z)-2,2,5,5-Tetramethyl-3-hexene | -30.30 |
0.85 |
0.12 |
1.10 |
0.99 |
9.35 |
29.97 |
29.97 |
C10H20 | 1-Decene | -29.78 |
-1.08 |
0.98 |
1.29 |
-1.09 |
-11.03 |
1.74 |
1.74 |
C10H20 | Butyl cyclohexane | -50.95 |
2.25 |
2.63 |
-0.36 |
-1.87 |
-12.50 |
2.26 |
2.26 |
C10H20 | Pentyl cyclopentane | -45.15 |
-1.48 |
-1.24 |
-3.72 |
-6.15 |
-15.85 |
-5.58 |
-5.58 |
C10H22 | 2,2,5,5-Tetramethylhexane | -68.00 |
7.04 |
7.89 |
4.22 |
6.27 |
10.32 |
37.34 |
37.34 |
C10H22 | 3,3,4,4-Tetramethylhexane | -63.46 |
9.92 |
11.36 |
6.80 |
7.58 |
13.81 |
51.66 |
51.66 |
C10H22 | n-Decane | -59.67 |
0.91 |
3.62 |
2.07 |
-2.04 |
-12.67 |
1.57 |
1.57 |
C11H16 | Pentamethylbenzene | -16.10 |
-2.90 |
-2.06 |
-3.27 |
-3.20 |
7.35 |
16.17 |
16.17 |
C11H22 | 1,1,4-Trimethylcycloheptane | -50.26 |
2.49 |
1.53 |
2.84 |
0.53 |
-4.40 |
23.81 |
23.81 |
C11H22 | Hexyl cyclopentane | -50.07 |
-1.66 |
-1.32 |
-3.77 |
-6.66 |
-17.75 |
-5.35 |
-5.35 |
C11H22 | Pentyl cyclohexane | -55.88 |
2.01 |
2.54 |
-0.44 |
-2.37 |
-14.41 |
2.43 |
2.43 |
C11H24 | Undecane | -64.60 |
0.74 |
3.55 |
2.01 |
-2.55 |
-14.60 |
1.77 |
1.77 |
C12H8 | Acenaphthylene | 61.60 |
10.55 |
8.78 |
5.82 |
11.39 |
19.00 |
5.39 |
5.39 |
C12H8 | Biphenylene | 100.48 |
5.79 |
-2.14 |
4.06 |
9.21 |
19.74 |
-5.87 |
-5.87 |
C12H10 | Acenaphthene | 37.40 |
1.11 |
-0.45 |
-2.86 |
1.30 |
5.05 |
-4.41 |
-4.41 |
C12H10 | Biphenyl | 43.53 |
2.07 |
3.49 |
1.33 |
4.40 |
3.94 |
2.43 |
2.43 |
C12H18 | Hexamethylbenzene | -18.50 |
-6.12 |
-5.36 |
-7.37 |
-7.22 |
6.79 |
18.56 |
18.56 |
C12H24 | Hexylcyclohexane | -60.80 |
1.79 |
2.43 |
-0.49 |
-2.92 |
-16.41 |
2.60 |
2.60 |
C12H26 | n-Duodecane | -69.24 |
0.28 |
3.19 |
1.65 |
-3.34 |
-16.82 |
1.69 |
1.69 |
C13H10 | Fluorene | 41.83 |
7.19 |
5.93 |
3.65 |
7.04 |
12.38 |
2.98 |
2.98 |
C13H28 | Tri-t-butylmethane | -56.20 |
6.74 |
4.00 |
7.95 |
6.10 |
22.75 |
88.57 |
88.57 |
C13H28 | Tridecane | -74.45 |
0.38 |
3.39 |
1.87 |
-3.57 |
-18.47 |
2.17 |
2.17 |
C14H10 | Anthracene | 55.20 |
5.18 |
4.29 |
1.25 |
6.30 |
7.56 |
3.48 |
3.48 |
C14H10 | Diphenylethyne | 92.00 |
8.61 |
7.66 |
1.25 |
6.10 |
5.66 |
-2.58 |
-2.58 |
C14H10 | Phenanthrene | 49.50 |
5.08 |
4.78 |
1.32 |
5.37 |
7.78 |
6.00 |
6.00 |
C14H12 | 9,10-Dihydro-phenanthrene | 37.07 |
0.04 |
-0.34 |
-3.28 |
0.92 |
1.36 |
1.07 |
1.07 |
C14H12 | 9-Methyl-9H-fluorene | 35.38 |
7.95 |
7.29 |
4.15 |
8.72 |
14.98 |
6.82 |
6.82 |
C14H12 | Octalene | 131.80 |
-26.44 |
-28.46 |
-21.48 |
-11.17 |
-14.00 |
-25.69 |
-25.69 |
C14H12 | Stilbene | 53.36 |
6.35 |
7.33 |
7.41 |
7.62 |
7.35 |
9.93 |
9.93 |
C14H14 | 1,2,3,4-Tetrahydrophenanthrene | 22.07 |
0.68 |
-0.51 |
-3.87 |
0.08 |
-2.14 |
-0.29 |
-0.29 |
C14H14 | 4,4'-Dimethylbiphenyl | 26.60 |
-0.51 |
0.63 |
-0.50 |
2.56 |
5.51 |
3.70 |
3.70 |
C14H14 | Bibenzyl | 32.41 |
2.01 |
3.65 |
3.32 |
4.44 |
2.15 |
5.14 |
5.14 |
C14H16 | 1,4,5,8-Tetramethynaphthalene | 19.50 |
-3.95 |
-4.22 |
-2.97 |
-2.54 |
6.60 |
11.77 |
11.77 |
C14H18 | 1,2,3,4,5,6,7,8-Octahydro-anthracene | -8.90 |
-4.05 |
-6.45 |
-10.17 |
-6.49 |
-12.79 |
-9.75 |
-9.75 |
C14H20 | Diadamantane | -34.87 |
2.80 |
-5.08 |
-22.35 |
-3.81 |
-14.07 |
11.26 |
11.26 |
C14H24 | 1,3,5,7-Tetramethyladamantane | -68.00 |
8.83 |
2.79 |
-10.02 |
7.92 |
10.04 |
45.15 |
45.15 |
C14H28 | (E)-3,4-Di-tert-butyl-3-hexene | -40.22 |
-7.03 |
-6.18 |
-5.12 |
-6.96 |
8.65 |
59.39 |
59.39 |
C14H28 | Cyclotetradecane | -57.18 |
-7.88 |
-7.34 |
-1.43 |
-14.12 |
-29.32 |
3.98 |
3.98 |
C14H28 | n-Nonylcyclopentane | -64.85 |
-2.19 |
-1.55 |
-3.97 |
-8.18 |
-23.56 |
-4.73 |
-4.73 |
C14H28 | Octylcyclohexane | -70.65 |
1.43 |
2.27 |
-0.64 |
-3.94 |
-20.28 |
3.00 |
3.00 |
C14H30 | 3,3,4,4-Tetraethylhexane | -63.46 |
5.98 |
7.11 |
9.03 |
0.01 |
10.10 |
69.64 |
69.64 |
C14H30 | Octamethylhexane | -59.35 |
5.08 |
4.59 |
0.87 |
4.85 |
25.91 |
106.03 |
106.03 |
C14H30 | Tetradecane | -79.38 |
0.21 |
3.32 |
1.81 |
-4.07 |
-20.40 |
2.38 |
2.38 |
C15H12 | 4-Methylphenanthrene | 46.80 |
3.37 |
3.12 |
0.87 |
5.46 |
9.39 |
10.00 |
10.00 |
C15H22 | 1-Methyldiadamantane | -39.85 |
1.85 |
-6.00 |
-23.29 |
-3.05 |
-10.15 |
21.76 |
21.76 |
C15H22 | 3-Methyladamantane | -37.60 |
0.26 |
-7.25 |
-24.12 |
-5.21 |
-14.61 |
14.86 |
14.86 |
C15H22 | 4-Methyldiadamantane | -43.53 |
3.94 |
-4.53 |
-22.21 |
-1.53 |
-9.12 |
20.49 |
20.49 |
C15H22 | 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl- | -24.90 |
0.79 |
0.64 |
-4.95 |
3.01 |
10.89 |
25.39 |
25.39 |
C15H30 | n-Nonylcyclohexane | -75.58 |
1.26 |
2.20 |
-0.72 |
-4.44 |
-22.22 |
3.21 |
3.21 |
C15H32 | Pentadecane | -84.81 |
0.54 |
3.75 |
2.25 |
-4.08 |
-21.83 |
3.09 |
3.09 |
C16H10 | Fluoranthene | 69.78 |
9.20 |
6.94 |
3.20 |
10.05 |
17.96 |
2.80 |
2.80 |
C16H10 | Pyrene | 53.94 |
8.65 |
7.54 |
2.25 |
10.02 |
13.22 |
6.55 |
6.55 |
C16H14 | 2,7-Dimethylphenanthrene | 34.20 |
0.79 |
0.03 |
-2.25 |
1.85 |
7.69 |
5.70 |
5.70 |
C16H14 | 4,5,9,10-Tetrahydropyrene | 21.60 |
5.69 |
3.53 |
-0.46 |
6.91 |
7.20 |
3.79 |
3.79 |
C16H14 | 9,10-Dimethylphenanthrene | 40.00 |
-0.07 |
-0.38 |
-3.54 |
0.63 |
7.92 |
13.82 |
13.82 |
C16H16 | (2.2)Metaparacyclophane | 52.18 |
-8.87 |
-5.69 |
-6.93 |
2.71 |
1.43 |
10.38 |
10.38 |
C16H16 | [2.2]Metacyclophane | 40.70 |
0.91 |
4.32 |
4.43 |
11.82 |
8.78 |
17.88 |
17.88 |
C16H16 | [2.2]Paracyclophane | 58.48 |
-10.85 |
-7.52 |
-9.03 |
1.95 |
1.36 |
8.06 |
8.06 |
C16H18 | 1,2,3,6,7,8-Hexahydropyrene | 9.73 |
-0.10 |
-3.99 |
-9.26 |
-0.27 |
-5.32 |
-0.52 |
-0.52 |
C16H28 | Tricyclo[8.2.2.2]-hexadecane | -36.40 |
3.60 |
-2.43 |
6.72 |
-3.26 |
-15.72 |
20.56 |
20.56 |
C16H32 | 1-Hexadecene | -59.37 |
-2.10 |
0.55 |
0.92 |
-4.10 |
-22.60 |
2.99 |
2.99 |
C16H32 | Decylcyclohexane | -80.51 |
1.08 |
2.12 |
-0.78 |
-4.94 |
-24.15 |
3.42 |
3.42 |
C16H32 | n-Undecylcyclopentane | -74.70 |
-2.54 |
-1.71 |
-4.11 |
-9.20 |
-27.45 |
-4.36 |
-4.36 |
C17H34 | n-Dodecylcyclopentane | -79.63 |
-2.72 |
-1.78 |
-4.18 |
-9.71 |
-29.39 |
-4.16 |
-4.16 |
C17H34 | Undecylcyclohexane | -85.43 |
0.90 |
2.04 |
-0.86 |
-5.47 |
-26.09 |
3.60 |
3.60 |
C17H36 | Heptadecane | -94.15 |
-0.33 |
3.08 |
1.60 |
-5.60 |
-26.21 |
2.98 |
2.98 |
C18H14 | p-Terphenyl | 66.60 |
1.40 |
3.29 |
0.08 |
5.85 |
6.33 |
3.98 |
3.98 |
C18H18 | 2,5-Diphenyl-1,5-hexadiene | 68.00 |
-9.37 |
-3.75 |
-2.86 |
3.23 |
3.38 |
4.52 |
4.52 |
C18H18 | 3,4,5,6-Tetramethylphenanthrene | 38.30 |
-9.96 |
-7.71 |
-11.70 |
-3.06 |
4.27 |
10.58 |
10.58 |
C18H20 | [3.3]Paracyclophane | 30.92 |
-12.16 |
-7.34 |
-6.14 |
-1.30 |
-4.45 |
5.97 |
5.97 |
C18H22 | 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be | 13.70 |
4.62 |
9.08 |
4.67 |
13.98 |
21.41 |
56.47 |
56.47 |
C18H36 | Dodecylcyclohexane | -90.36 |
0.73 |
1.97 |
-0.90 |
-5.95 |
-28.02 |
3.83 |
3.83 |
C18H36 | n-Tridecylcyclopentane | -84.55 |
-2.91 |
-1.87 |
-4.23 |
-10.22 |
-31.31 |
-3.94 |
-3.94 |
C18H38 | 1,1,2,2-Tetra-t-butylethane | -59.90 |
4.40 |
0.27 |
11.64 |
-1.41 |
32.30 |
130.20 |
130.20 |
C18H38 | Octadecane | -99.08 |
-0.50 |
3.01 |
1.53 |
-6.11 |
-28.14 |
3.18 |
3.18 |
C19H20 | 2,6-Diphenyl-1,6-heptadiene | 61.90 |
-3.61 |
-1.56 |
-0.59 |
5.26 |
2.99 |
5.96 |
5.96 |
C19H38 | n-Tetradecylcyclopentane | -89.48 |
-3.07 |
-1.94 |
-4.31 |
-10.73 |
-33.26 |
-3.76 |
-3.76 |
C19H38 | n-Tridecylcyclohexane | -95.28 |
0.55 |
1.89 |
-0.97 |
-6.48 |
-29.96 |
4.02 |
4.02 |
C19H40 | Nonadecane | -104.00 |
-0.68 |
2.92 |
1.46 |
-6.62 |
-30.08 |
3.38 |
3.38 |
C20H14 | 9,10-Dihydro-9,10[1',2']benzanthracene | 76.90 |
2.72 |
3.16 |
-5.92 |
7.94 |
14.74 |
10.16 |
10.16 |
C20H16 | 3,9-Dimethylbenz[a]anthracene | 45.10 |
8.60 |
7.00 |
3.84 |
10.25 |
17.49 |
14.00 |
14.00 |
C20H16 | 5,6-Dimethyl chrysene | 62.70 |
-2.36 |
-2.35 |
-6.91 |
0.02 |
8.45 |
13.54 |
13.54 |
C20H16 | 9,10-Dimethyl-1,2-benzanthracene | 66.30 |
-2.62 |
-2.60 |
-6.34 |
0.48 |
8.73 |
13.31 |
13.31 |
C20H30 | 1,3,5-Tri-tert-butyl pentalene | 3.40 |
8.66 |
6.63 |
0.34 |
16.77 |
40.67 |
51.18 |
51.18 |
C20H30 | Hexacyclopropylethane | 111.50 |
3.38 |
-10.88 |
32.52 |
30.43 |
56.95 |
70.40 |
70.40 |
C20H36 | Tetra-tert-butyltetrahedrane | 6.20 |
19.05 |
9.96 |
30.67 |
34.12 |
73.16 |
74.67 |
74.67 |
C20H38 | Meso-3,4-dicyclohexyl-2,5-dimethylhexane | -71.60 |
-9.91 |
-8.89 |
-7.44 |
-14.35 |
-23.49 |
35.58 |
35.58 |
C20H40 | Tetradecylcyclohexane | -100.21 |
0.37 |
1.82 |
-1.03 |
-6.98 |
-31.89 |
4.23 |
4.23 |
C20H42 | Eicosane | -108.93 |
-0.85 |
2.85 |
1.41 |
-7.13 |
-32.01 |
3.59 |
3.59 |
C21H26 | 1,8-Paracyclophane | 6.90 |
-3.04 |
2.30 |
3.09 |
4.79 |
-2.42 |
16.08 |
16.08 |
C21H42 | Hexadecylcyclopentane | -99.33 |
-2.23 |
-1.18 |
-2.69 |
-11.93 |
-35.35 |
-1.71 |
-1.71 |
C21H42 | Pentadecylcyclohexane | -105.14 |
0.90 |
2.44 |
-0.15 |
-6.95 |
-32.79 |
5.33 |
5.33 |
C22H26 | 1,1'-Diphenyl-1,1'-bicyclopentyl | 26.60 |
-3.63 |
0.05 |
-4.76 |
1.89 |
4.37 |
38.17 |
38.17 |
C22H38 | DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl | -50.40 |
-3.97 |
-2.42 |
-2.98 |
2.31 |
6.46 |
68.17 |
68.17 |
C22H38 | Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth | -58.40 |
4.46 |
6.53 |
6.47 |
11.32 |
15.07 |
77.16 |
77.16 |
C22H44 | n-Hexadecylcyclohexane | -110.06 |
0.01 |
1.66 |
-1.18 |
-7.99 |
-35.76 |
4.63 |
4.63 |
C24H18 | p-Quaterphenyl | 91.40 |
-1.05 |
1.35 |
-2.91 |
5.56 |
6.99 |
3.84 |
3.84 |
C24H30 | 1,1'-Diphenyl-1,1'-bicyclohexyl | 10.40 |
-2.30 |
2.88 |
-3.52 |
6.90 |
2.45 |
53.27 |
53.27 |
C24H32 | 6,6'-Paracyclophane | -18.50 |
2.89 |
8.06 |
11.12 |
7.79 |
-3.42 |
21.02 |
21.02 |
C25H20 | Tetraphenylmethane | 93.90 |
2.91 |
11.11 |
3.78 |
20.75 |
23.50 |
41.17 |
41.17 |
C26H18 | 9,9'-Bi-9H-fluorene | 95.40 |
5.98 |
7.79 |
3.74 |
14.50 |
27.05 |
13.55 |
13.55 |
C26H22 | 1,1,1,2-Tetraphenylethane | 87.30 |
2.47 |
11.54 |
7.37 |
20.51 |
23.27 |
44.14 |
44.14 |
C26H22 | 1,1,2,2-Tetraphenylethane | 85.40 |
0.52 |
8.99 |
7.07 |
15.13 |
16.11 |
27.95 |
27.95 |
C26H26 | Pentacyclo hexacosa nonane | 78.00 |
-14.09 |
-5.81 |
-5.95 |
11.62 |
12.23 |
28.21 |
28.21 |
C26H38 | 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane | -33.30 |
2.91 |
8.10 |
0.09 |
14.55 |
32.25 |
91.20 |
91.20 |
C26H54 | 11-n-butyl docosane | -141.80 |
2.57 |
6.92 |
7.16 |
-6.04 |
-34.99 |
17.45 |
17.45 |
C26H54 | 5-n-butyl docosane | -140.40 |
1.27 |
5.52 |
5.73 |
-7.44 |
-36.35 |
16.06 |
16.06 |
C28H22 | 9,9'-Dimethyl-9,9'-bifluorene | 94.30 |
-0.44 |
2.90 |
-4.09 |
15.63 |
34.08 |
35.53 |
35.53 |
C28H38 | 1,1-Diphenyl-1,1-bicyclooctyl | 16.60 |
-6.01 |
-1.35 |
5.21 |
5.96 |
-1.64 |
73.04 |
73.04 |
C31H64 | 11-Decyl heneicosane | -167.30 |
1.24 |
6.83 |
6.63 |
-8.50 |
-44.61 |
18.55 |
18.55 |
C32H50 | 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc | -60.60 |
1.35 |
11.94 |
6.63 |
18.02 |
33.80 |
121.62 |
121.62 |
C32H66 | Dotriacontane | -166.50 |
-4.51 |
0.38 |
-0.95 |
-14.76 |
-56.77 |
4.47 |
4.47 |
C34H54 | 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane | -50.80 |
-15.22 |
-1.88 |
-6.62 |
2.58 |
13.32 |
107.21 |
107.21 |
C38H62 | 5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane | -58.60 |
-24.39 |
-10.56 |
-11.06 |
-9.61 |
1.82 |
103.58 |
103.58 |
C38H62 | 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane | -58.60 |
-21.23 |
-5.59 |
-5.27 |
-2.91 |
7.44 |
102.80 |
102.80 |
N | Nitrogen, cation | 448.30 |
-10.30 |
-4.76 |
-2.56 |
-29.01 |
-30.96 |
-30.85 |
-30.85 |
N | Nitrogen, atom | 113.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
NH2 | Amidogen | 45.50 |
-3.06 |
-1.08 |
-1.45 |
-10.09 |
-7.09 |
-8.49 |
-8.49 |
NH3 | Ammonia | -11.00 |
6.74 |
7.86 |
3.90 |
7.93 |
3.71 |
4.62 |
4.62 |
NH4 | Ammonium, cation | 155.00 |
-0.19 |
-3.10 |
-15.64 |
-1.60 |
-4.43 |
9.63 |
9.63 |
CN | Cyanide | 104.00 |
-0.24 |
-1.86 |
4.94 |
24.00 |
10.37 |
25.27 |
25.27 |
CNH | Hydrogen cyanide | 32.30 |
-2.45 |
0.94 |
-1.76 |
0.64 |
-1.31 |
3.00 |
3.00 |
CNH | Hydrogen isocyanide | 46.40 |
-7.72 |
0.16 |
-3.95 |
10.19 |
2.42 |
21.47 |
21.47 |
CNH4 | CH2-NH2, cation | 178.00 |
3.13 |
4.95 |
-5.71 |
7.32 |
-1.76 |
8.76 |
8.76 |
CNH4 | CH3-NH. | 37.00 |
-1.83 |
0.50 |
2.43 |
-9.76 |
-2.90 |
-4.31 |
-4.31 |
CNH4 | CH3NH, anion | 30.50 |
0.83 |
7.38 |
9.75 |
-8.37 |
3.29 |
-6.40 |
-6.40 |
CNH5 | Methylamine | -5.50 |
2.07 |
3.10 |
1.27 |
0.29 |
-1.91 |
-2.07 |
-2.07 |
C2NH3 | Acetonitrile | 17.70 |
0.51 |
2.81 |
4.06 |
5.56 |
1.55 |
1.50 |
1.50 |
C2NH3 | Methyl isocyanide | 39.08 |
-0.17 |
6.39 |
6.85 |
15.58 |
11.27 |
21.23 |
21.23 |
C2NH5 | Ethyleneimine (Azirane) | 30.20 |
2.09 |
-0.64 |
6.13 |
1.37 |
2.89 |
-5.15 |
-5.15 |
C2NH6 | Dimethyl nitrogen, anion | 24.70 |
-0.55 |
6.16 |
0.67 |
-16.89 |
-2.38 |
-16.20 |
-16.20 |
C2NH7 | Dimethylamine | -4.43 |
0.19 |
1.35 |
0.60 |
-3.50 |
-1.23 |
-2.24 |
-2.24 |
C2NH7 | Ethylamine | -11.40 |
0.06 |
0.23 |
-0.32 |
-1.16 |
-3.78 |
-1.88 |
-1.88 |
C3NH3 | Acrylonitrile | 44.10 |
-0.35 |
1.89 |
2.56 |
6.02 |
0.82 |
-0.30 |
-0.30 |
C3NH5 | Ethyl cyanide | 12.10 |
1.52 |
3.92 |
4.72 |
6.41 |
0.88 |
1.62 |
1.62 |
C3NH7 | Cyclopropylamine | 18.42 |
-0.34 |
-3.99 |
0.30 |
0.23 |
0.09 |
-3.07 |
-3.07 |
C3NH9 | Isopropylamine | -20.00 |
2.41 |
1.69 |
0.71 |
1.22 |
0.71 |
3.61 |
3.61 |
C3NH9 | n-Propylamine | -16.80 |
0.58 |
1.08 |
0.07 |
-1.12 |
-5.33 |
-1.47 |
-1.47 |
C3NH9 | Trimethylamine | -5.67 |
-0.52 |
1.23 |
-0.03 |
-5.25 |
3.91 |
2.84 |
2.84 |
C4NH5 | (E)-2-Butenenitrile | 33.63 |
-0.54 |
1.52 |
4.04 |
6.54 |
1.45 |
0.18 |
0.18 |
C4NH5 | (Z)-2-Butenenitrile | 32.03 |
1.18 |
3.23 |
5.54 |
8.69 |
3.55 |
2.06 |
2.06 |
C4NH5 | 3-Butenenitrile | 37.70 |
-0.03 |
1.66 |
3.75 |
6.60 |
0.55 |
1.50 |
1.50 |
C4NH5 | Pyrrole | 25.90 |
0.56 |
-0.15 |
-2.92 |
1.15 |
13.92 |
6.48 |
6.48 |
C4NH7 | Butanenitrile | 7.45 |
0.99 |
3.31 |
4.22 |
5.62 |
-1.37 |
1.42 |
1.42 |
C4NH7 | Isobutane nitrile | 5.60 |
2.37 |
4.40 |
4.59 |
7.74 |
2.81 |
5.65 |
5.65 |
C4NH9 | Pyrrolidine | -0.80 |
-4.76 |
-7.13 |
-7.22 |
-11.26 |
-9.69 |
-15.09 |
-15.09 |
C4NH11 | 2-Butylamine | -25.40 |
3.57 |
3.16 |
1.54 |
2.13 |
-0.22 |
4.99 |
4.99 |
C4NH11 | 2-Methyl-1-propylamine | -23.57 |
4.32 |
4.58 |
2.02 |
2.05 |
-1.40 |
4.30 |
4.30 |
C4NH11 | N-Butylamine | -22.70 |
3.56 |
4.34 |
2.46 |
0.74 |
-4.51 |
-0.39 |
-0.39 |
C4NH11 | t-Butylamine | -28.90 |
4.70 |
2.80 |
0.46 |
3.64 |
7.51 |
13.38 |
13.38 |
C5NH5 | Pyridine | 34.60 |
-2.86 |
-0.67 |
-4.17 |
-4.30 |
-2.63 |
-5.86 |
-5.86 |
C5NH7 | N-Methyl pyrrole | 24.60 |
1.14 |
0.37 |
0.85 |
1.21 |
19.71 |
7.61 |
7.61 |
C5NH9 | 1,2,3,6-Tetrahydropyridine | 7.10 |
3.68 |
0.75 |
1.74 |
-0.14 |
-0.27 |
-1.02 |
-1.02 |
C5NH9 | 2-Cyanobutane | 0.58 |
2.80 |
5.08 |
5.33 |
7.98 |
1.76 |
7.23 |
7.23 |
C5NH9 | Butyl cyanide | 2.65 |
0.86 |
3.18 |
4.04 |
5.02 |
-3.41 |
1.47 |
1.47 |
C5NH9 | t-Butylnitrile | -0.79 |
2.26 |
3.59 |
2.55 |
8.52 |
6.30 |
13.26 |
13.26 |
C5NH11 | Cyclopentylamine | -13.11 |
0.30 |
-1.76 |
-4.81 |
-4.75 |
-9.64 |
-9.44 |
-9.44 |
C5NH11 | Piperidine | -11.30 |
-2.54 |
-4.84 |
-5.26 |
-7.54 |
-10.55 |
-7.31 |
-7.31 |
C5NH13 | N-Methyl-n-butylamine | -25.90 |
5.79 |
6.92 |
6.25 |
1.34 |
0.39 |
4.17 |
4.17 |
C6NH7 | 1-Cyclopentenecarbonitrile | 37.38 |
-3.02 |
-2.78 |
-3.03 |
-0.20 |
-4.63 |
-8.84 |
-8.84 |
C6NH7 | 2-Cyclopentenecarbonitrile | 33.90 |
3.44 |
3.28 |
3.11 |
6.38 |
1.98 |
0.98 |
0.98 |
C6NH7 | 2-Methyl pyridine | 23.65 |
-1.93 |
-0.48 |
-2.74 |
-2.57 |
1.96 |
-3.99 |
-3.99 |
C6NH7 | 3-Methyl pyridine | 24.76 |
-2.69 |
-0.37 |
-3.82 |
-3.98 |
-0.76 |
-4.37 |
-4.37 |
C6NH7 | 4-Methyl pyridine | 24.80 |
-3.51 |
-1.78 |
-4.06 |
-4.10 |
-0.72 |
-4.03 |
-4.03 |
C6NH7 | Aniline | 20.80 |
0.60 |
1.34 |
-4.46 |
4.88 |
0.61 |
5.05 |
5.05 |
C6NH9 | 2,5-Dimethyl-1H-pyrrole | 9.50 |
-1.96 |
-4.02 |
-5.92 |
-2.71 |
13.77 |
0.61 |
0.61 |
C6NH9 | Cyclopentanecarbonitrile | 11.70 |
-1.01 |
-1.06 |
-1.35 |
1.29 |
-8.15 |
-6.26 |
-6.26 |
C6NH13 | 2-Methylpiperidine | -20.19 |
4.13 |
1.77 |
-1.29 |
-2.53 |
-3.05 |
-1.39 |
-1.39 |
C6NH13 | Cyclohexamethylenimine | -10.80 |
-4.51 |
-7.29 |
-5.28 |
-8.90 |
-15.10 |
-6.93 |
-6.93 |
C6NH13 | Cyclohexanamine | -25.07 |
4.63 |
2.74 |
-0.84 |
0.37 |
-6.88 |
-0.75 |
-0.75 |
C6NH15 | Di-n-propylamine | -27.84 |
1.72 |
2.80 |
2.31 |
-2.47 |
-3.78 |
0.60 |
0.60 |
C6NH15 | Diiospropylamine | -32.58 |
1.97 |
0.21 |
1.98 |
-0.61 |
6.80 |
12.27 |
12.27 |
C6NH15 | Triethylamine | -22.06 |
1.00 |
-0.95 |
3.30 |
-6.66 |
3.71 |
7.26 |
7.26 |
C7NH5 | Phenyl cyanide | 51.50 |
2.03 |
3.77 |
2.97 |
6.89 |
1.79 |
0.38 |
0.38 |
C7NH9 | 1-Cyclohexenecarbonitrile | 24.27 |
0.84 |
0.85 |
0.83 |
5.05 |
-3.94 |
-3.27 |
-3.27 |
C7NH9 | 2,6-Dimethylpyridine | 13.42 |
-1.76 |
-1.14 |
-1.95 |
-1.48 |
6.03 |
-2.78 |
-2.78 |
C7NH9 | 2-Cyclohexenecarbonitrile | 26.22 |
2.27 |
1.99 |
1.94 |
6.83 |
-2.32 |
0.33 |
0.33 |
C7NH9 | Benzylamine | 20.98 |
0.12 |
-0.12 |
-1.15 |
-1.12 |
-3.86 |
-1.54 |
-1.54 |
C7NH9 | m-Toluidine | 14.60 |
-3.29 |
-3.92 |
-7.69 |
-2.69 |
-1.68 |
-0.51 |
-0.51 |
C7NH9 | N-Methylaniline | 20.10 |
1.93 |
2.33 |
0.50 |
0.98 |
4.03 |
4.43 |
4.43 |
C7NH9 | o-Toluidine | 12.70 |
0.46 |
0.85 |
-4.68 |
0.39 |
0.42 |
3.37 |
3.37 |
C7NH9 | p-Toluidine | 9.99 |
2.33 |
2.48 |
-2.68 |
1.96 |
2.87 |
3.74 |
3.74 |
C7NH11 | Cyanocyclohexane | -0.90 |
3.89 |
3.95 |
2.76 |
6.83 |
-5.13 |
2.63 |
2.63 |
C7NH11 | Cyclohexanecarbonitrile | -0.85 |
3.84 |
3.90 |
2.71 |
6.78 |
-5.18 |
2.58 |
2.58 |
C7NH13 | Hexahydro-1H-pyrrolizine | -0.93 |
-7.78 |
-13.01 |
-13.98 |
-18.91 |
-9.69 |
-19.18 |
-19.18 |
C7NH13 | n-Heptanenitrile | -7.40 |
0.71 |
3.26 |
4.11 |
4.22 |
-7.07 |
2.08 |
2.08 |
C7NH17 | Isopropylbutylamine | -39.44 |
5.67 |
5.59 |
6.01 |
2.49 |
3.29 |
10.53 |
10.53 |
C8NH11 | 1-Norbornylcyanide | 17.98 |
2.58 |
1.12 |
-5.05 |
4.69 |
0.51 |
6.27 |
6.27 |
C8NH11 | 1-Norbornylisocyanide | 39.60 |
-3.35 |
-1.76 |
-6.65 |
11.10 |
8.71 |
23.46 |
23.46 |
C8NH11 | 5-Ethyl-2-methyl-pyridine | 8.34 |
0.15 |
2.20 |
-0.65 |
-0.44 |
3.89 |
0.17 |
0.17 |
C8NH11 | N,N-Dimethyl aniline | 24.02 |
-0.81 |
0.03 |
-0.16 |
-4.09 |
6.99 |
9.39 |
9.39 |
C8NH11 | N-Ethyl aniline | 13.40 |
0.92 |
0.76 |
0.79 |
0.38 |
4.17 |
6.10 |
6.10 |
C8NH15 | 3-Azabicyclo[3.2.2]nonane | -10.44 |
-2.09 |
-7.38 |
-8.69 |
-7.85 |
-16.05 |
-3.44 |
-3.44 |
C8NH15 | n-Heptyl cyanide | -12.10 |
0.29 |
2.96 |
3.81 |
3.49 |
-9.23 |
2.05 |
2.05 |
C8NH17 | N-(2-Methylpropylidene)-butylamine | -21.80 |
0.73 |
4.72 |
4.18 |
-0.12 |
-0.64 |
6.57 |
6.57 |
C8NH19 | 2-Methyl-N-(2-methylpropyl)-1-propanamine | -43.21 |
6.11 |
6.67 |
5.37 |
2.61 |
2.12 |
14.77 |
14.77 |
C8NH19 | Di-sec-butylamine | -43.88 |
3.69 |
2.79 |
5.17 |
1.38 |
6.61 |
17.26 |
17.26 |
C8NH19 | Dibutylamine | -40.89 |
4.83 |
6.00 |
5.45 |
-0.25 |
-4.36 |
4.26 |
4.26 |
C8NH19 | N-(2-Methylpropyl)-1-butanamine | -41.80 |
5.42 |
6.30 |
5.06 |
1.10 |
-1.27 |
8.94 |
8.94 |
C8NH19 | n-Octylamine | -41.46 |
1.92 |
3.08 |
1.25 |
-2.23 |
-13.18 |
-0.52 |
-0.52 |
C9NH7 | Isoquinoline | 48.90 |
-0.31 |
1.16 |
-3.71 |
-1.83 |
1.15 |
-3.74 |
-3.74 |
C9NH7 | Quinoline | 47.92 |
1.77 |
2.78 |
-2.08 |
-0.49 |
4.16 |
-3.30 |
-3.30 |
C9NH9 | 2,6-Dimethylbenzonitrile | 34.94 |
-1.63 |
-0.13 |
0.93 |
6.92 |
4.71 |
5.59 |
5.59 |
C9NH11 | (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri | 36.20 |
-1.90 |
-3.43 |
-8.50 |
3.05 |
-5.79 |
3.49 |
3.49 |
C9NH11 | (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri | 36.60 |
-2.49 |
-4.01 |
-8.78 |
2.86 |
-6.13 |
3.46 |
3.46 |
C9NH11 | 1,2,3,4-Tetrahydroquinoline | 19.60 |
-2.80 |
-4.86 |
-8.67 |
-5.97 |
-4.40 |
-5.52 |
-5.52 |
C9NH11 | 5,6,7,8-Tetrahydroquinoline | 16.96 |
-4.14 |
-3.89 |
-7.91 |
-6.31 |
-5.87 |
-10.02 |
-10.02 |
C9NH13 | N,N-Dimethyl m-toluidine | 17.40 |
-4.10 |
-3.83 |
-3.03 |
-6.74 |
6.15 |
8.75 |
8.75 |
C9NH13 | N,N-Dimethyl p-toluidine | 16.50 |
-2.16 |
-1.39 |
-1.92 |
-5.84 |
6.93 |
8.84 |
8.84 |
C9NH13 | N-Ethyl m-toluidine | 7.29 |
-2.99 |
-3.70 |
-2.48 |
-2.80 |
2.83 |
4.45 |
4.45 |
C9NH17 | cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine | -15.90 |
-5.00 |
-10.94 |
-12.20 |
-15.87 |
-2.00 |
-10.01 |
-10.01 |
C9NH17 | Decahydro trans-quinoline | -26.99 |
-0.37 |
-4.47 |
-6.71 |
-5.70 |
-12.06 |
0.11 |
0.11 |
C9NH19 | 2,2,6,6-Tetramethyl piperidine | -38.22 |
1.78 |
-3.87 |
-5.46 |
-2.30 |
8.62 |
24.23 |
24.23 |
C10NH9 | 2-Methyl-quinoline | 38.03 |
1.64 |
1.79 |
-1.64 |
0.25 |
7.87 |
-2.36 |
-2.36 |
C10NH9 | 4-Methyl-quinoline | 38.74 |
1.03 |
2.01 |
-1.88 |
0.17 |
6.34 |
0.18 |
0.18 |
C10NH9 | 6-Methyl-quinoline | 38.48 |
1.48 |
2.13 |
-2.18 |
-0.55 |
5.83 |
-1.56 |
-1.56 |
C10NH9 | 8-Methyl-quinoline | 40.08 |
0.40 |
1.53 |
-3.34 |
-0.75 |
4.88 |
-2.02 |
-2.02 |
C10NH11 | 2,4,6-Trimethyl-benzonitrile | 25.43 |
-2.47 |
-1.70 |
0.81 |
6.95 |
6.46 |
7.56 |
7.56 |
C10NH11 | 2,4,6-Trimethylphenyl isocyanide | 56.60 |
-15.26 |
-10.44 |
-9.95 |
4.15 |
5.95 |
15.00 |
15.00 |
C10NH15 | N,N-Diethyl aniline | 14.80 |
-5.47 |
-5.38 |
-2.46 |
-6.26 |
4.85 |
5.92 |
5.92 |
C10NH19 | n-Nonyl cyanide | -21.90 |
-0.10 |
2.77 |
3.63 |
2.43 |
-13.15 |
2.41 |
2.41 |
C11NH11 | 2,6-Dimethyl quinoline | 28.90 |
1.12 |
1.05 |
-2.02 |
-0.10 |
9.24 |
-0.93 |
-0.93 |
C11NH11 | 2,7-Dimethyl quinoline | 29.11 |
0.68 |
0.35 |
-2.27 |
-0.33 |
9.12 |
-1.10 |
-1.10 |
C11NH15 | 1-Adamantyl cyanide | -1.80 |
2.60 |
-1.96 |
-11.32 |
4.17 |
-7.10 |
13.17 |
13.17 |
C11NH15 | 1-Adamantyl isocyanide | 17.48 |
-0.82 |
-2.71 |
-9.47 |
13.53 |
6.71 |
32.52 |
32.52 |
C11NH17 | 2-Methyl-6-t-butylaniline | -10.70 |
4.32 |
4.19 |
-1.07 |
6.55 |
10.83 |
30.37 |
30.37 |
C11NH21 | n-Undecanenitrile | -27.10 |
0.00 |
2.97 |
3.84 |
2.20 |
-14.80 |
2.88 |
2.88 |
C12NH9 | Carbazole | 50.10 |
5.97 |
3.23 |
-2.46 |
4.89 |
17.66 |
4.06 |
4.06 |
C12NH11 | 2-Biphenylamine | 44.08 |
-0.43 |
0.54 |
-5.72 |
2.86 |
2.07 |
3.70 |
3.70 |
C12NH11 | Biphenylamine | 48.20 |
2.12 |
1.40 |
-2.07 |
3.02 |
8.20 |
7.83 |
7.83 |
C12NH23 | 2-n-Butyl-2-methylhexanenitrile | -31.84 |
0.34 |
3.61 |
4.29 |
5.59 |
-4.72 |
24.55 |
24.55 |
C13NH9 | 6,7-Benzoquinoline | 58.20 |
5.96 |
6.61 |
0.12 |
2.76 |
9.67 |
2.29 |
2.29 |
C13NH9 | a-Benzoquinoline | 59.85 |
4.11 |
4.52 |
-1.99 |
2.55 |
8.27 |
-0.03 |
-0.03 |
C13NH9 | Acridine | 65.46 |
6.24 |
5.45 |
-0.01 |
3.77 |
11.55 |
-1.27 |
-1.27 |
C13NH9 | Benzo[f]quinoline | 55.90 |
8.66 |
8.80 |
2.80 |
6.03 |
13.11 |
5.49 |
5.49 |
C13NH9 | Phenanthridine | 57.48 |
6.68 |
7.33 |
0.84 |
3.48 |
10.39 |
3.01 |
3.01 |
C13NH11 | N-Methylcarbazole | 47.60 |
8.13 |
6.18 |
2.99 |
5.13 |
25.03 |
8.41 |
8.41 |
C13NH15 | 1,2,3,4-Tetrahydro-N-methylcarbazole | 22.30 |
3.47 |
0.20 |
-3.12 |
-0.21 |
16.12 |
0.55 |
0.55 |
C14NH13 | 9-Ethyl-9H-carbazole | 40.56 |
7.32 |
5.35 |
3.45 |
6.08 |
25.87 |
10.46 |
10.46 |
C14NH27 | Tetradecanenitrile | -41.78 |
-0.63 |
2.64 |
3.54 |
0.58 |
-20.70 |
3.39 |
3.39 |
C16NH35 | Dioctylamine | -76.53 |
-0.35 |
1.61 |
1.14 |
-8.09 |
-23.63 |
2.04 |
2.04 |
C18NH15 | Triphenylamine | 78.10 |
1.30 |
1.88 |
-2.30 |
6.17 |
20.08 |
15.65 |
15.65 |
C24NH51 | Trioctylamine | -114.00 |
0.26 |
4.35 |
4.96 |
-10.73 |
-25.62 |
14.59 |
14.59 |
N2 | Nitrogen | 0.00 |
32.99 |
40.57 |
31.79 |
17.55 |
11.15 |
8.26 |
8.26 |
N2H2 | Diazene | 36.00 |
7.51 |
12.18 |
11.62 |
1.73 |
-4.47 |
-4.17 |
-4.17 |
N2H4 | Hydrazine | 22.80 |
-7.49 |
-7.57 |
-0.33 |
-2.16 |
-9.15 |
-8.65 |
-8.65 |
CN2H2 | Diazomethane | 71.00 |
-15.03 |
-12.98 |
-11.93 |
-10.00 |
-8.40 |
-3.77 |
-3.77 |
CN2H2 | N=N-CH2- | 79.00 |
14.87 |
17.14 |
22.22 |
12.65 |
7.80 |
-6.62 |
-6.62 |
CN2H6 | Methylhydrazine | 22.60 |
-8.16 |
-8.54 |
-1.35 |
-4.72 |
-5.29 |
-8.25 |
-8.25 |
C2N2 | Cyanogen | 73.80 |
-2.31 |
0.36 |
-0.57 |
3.64 |
-5.90 |
-7.25 |
-7.25 |
C2N2H8 | 1,1-Dimethylhydrazine | 20.00 |
-7.18 |
-7.50 |
-1.80 |
-4.93 |
3.96 |
-1.91 |
-1.91 |
C2N2H8 | 1,2-Dimethylhydrazine | 22.00 |
-8.47 |
-8.83 |
-1.43 |
-6.46 |
-0.51 |
-7.02 |
-7.02 |
C2N2H8 | Ethylenediamine | -4.10 |
1.00 |
-0.49 |
-1.27 |
-2.15 |
-9.14 |
-1.78 |
-1.78 |
C3N2H4 | 1H-Pyrazole | 42.90 |
1.89 |
-0.07 |
-0.05 |
5.87 |
22.59 |
2.42 |
2.42 |
C3N2H4 | Imidazole | 31.76 |
1.46 |
2.27 |
-3.81 |
-0.51 |
19.02 |
1.43 |
1.43 |
C3N2H10 | 1,2-Propanediamine | -12.81 |
1.50 |
-0.33 |
-1.79 |
-0.50 |
-6.29 |
2.17 |
2.17 |
C4N2 | Dicyanoacetylene | 126.50 |
0.11 |
1.67 |
-3.95 |
1.50 |
-6.77 |
-15.16 |
-15.16 |
C4N2H2 | Fumaronitrile | 81.30 |
-3.72 |
-1.55 |
0.00 |
4.63 |
-5.34 |
-6.62 |
-6.62 |
C4N2H4 | 1,3-Diazine | 47.00 |
-6.80 |
-1.88 |
-8.04 |
-9.10 |
-3.16 |
-12.10 |
-12.10 |
C4N2H4 | Pyrazine | 46.90 |
-2.55 |
0.65 |
-6.25 |
-7.65 |
-2.75 |
-9.22 |
-9.22 |
C4N2H4 | Pyridazine | 66.50 |
-13.35 |
-11.32 |
-15.94 |
-10.58 |
-11.25 |
-22.96 |
-22.96 |
C4N2H4 | Succinonitrile | 50.11 |
-1.37 |
0.76 |
3.07 |
7.13 |
-4.90 |
-1.28 |
-1.28 |
C4N2H6 | 2-Methyl-1H-imidazole | 21.50 |
2.26 |
1.95 |
-3.24 |
-0.31 |
21.25 |
-0.02 |
-0.02 |
C4N2H8 | (Dimethylamino) acetonitrile | 27.34 |
0.88 |
2.29 |
2.43 |
-0.39 |
4.93 |
4.17 |
4.17 |
C4N2H8 | 1,4,5,6-Tetrahydropyrimidine | 13.20 |
-0.82 |
0.12 |
-2.74 |
-3.58 |
-0.79 |
-4.27 |
-4.27 |
C4N2H10 | Piperazine | 6.00 |
-0.79 |
-4.63 |
-5.47 |
-9.97 |
-8.53 |
-8.89 |
-8.89 |
C5N2H6 | 2-Aminopyridine | 28.23 |
-0.05 |
2.34 |
-5.92 |
1.14 |
5.32 |
0.57 |
0.57 |
C5N2H6 | 3-Aminopyridine | 34.46 |
-3.04 |
-1.79 |
-10.39 |
-6.35 |
-4.46 |
-5.23 |
-5.23 |
C5N2H6 | 4-Aminopyridine | 31.05 |
-3.20 |
-1.61 |
-9.43 |
0.01 |
-1.60 |
0.40 |
0.40 |
C5N2H6 | Dimethyl propanedinitrile | 47.12 |
-1.95 |
-0.35 |
-1.37 |
7.49 |
0.27 |
5.65 |
5.65 |
C5N2H8 | 2-Ethyl-1H-imidazole | 16.30 |
2.51 |
2.63 |
-2.91 |
0.10 |
20.17 |
0.26 |
0.26 |
C5N2H10 | Diethylcyanamide | 15.20 |
3.86 |
5.76 |
4.54 |
7.79 |
10.25 |
14.17 |
14.17 |
C5N2H12 | Butylmethyldiazene | 18.86 |
-5.19 |
-1.43 |
1.35 |
-8.11 |
-3.41 |
-13.19 |
-13.19 |
C5N2H12 | Butylmethyldiazine | 18.90 |
-3.97 |
-0.24 |
3.13 |
-7.11 |
-1.95 |
-12.46 |
-12.46 |
C5N2H14 | N,N-Dimethyl-1,3-propanediamine | -8.29 |
1.70 |
2.02 |
0.87 |
-5.82 |
-0.93 |
3.46 |
3.46 |
C6N2H4 | 2-Cyanopyridine | 67.09 |
0.38 |
2.14 |
-2.07 |
-0.14 |
0.77 |
-6.88 |
-6.88 |
C6N2H4 | 3-Cyanopyridine | 66.42 |
-2.48 |
0.24 |
-3.45 |
-0.17 |
-2.56 |
-6.79 |
-6.79 |
C6N2H4 | 4-Cyanopyridine | 67.76 |
-2.86 |
-0.54 |
-3.97 |
-1.12 |
-2.99 |
-6.94 |
-6.94 |
C6N2H8 | 2,3-Dimethyl pyrazine | 30.11 |
-4.24 |
-1.63 |
-6.94 |
-9.38 |
3.46 |
-8.36 |
-8.36 |
C6N2H8 | Hexanedinitrile | 35.70 |
0.36 |
3.24 |
6.12 |
9.53 |
-5.33 |
2.82 |
2.82 |
C6N2H8 | Phenylhydrazine | 48.49 |
-4.84 |
-6.64 |
-3.10 |
-0.87 |
-1.90 |
-3.31 |
-3.31 |
C6N2H12 | 3(Dimethylamino) propanenitrile | 21.60 |
-5.65 |
-3.81 |
-2.19 |
-5.75 |
-4.38 |
0.52 |
0.52 |
C6N2H12 | Tetramethyldiazetine | 35.90 |
9.18 |
3.62 |
1.22 |
-1.53 |
21.38 |
-2.25 |
-2.25 |
C6N2H12 | Triethylenediamine | 11.50 |
-0.66 |
-6.38 |
-8.30 |
-8.84 |
9.26 |
7.84 |
7.84 |
C6N2H14 | 1,2-Diisopropyldiazene | 8.60 |
-1.87 |
-0.56 |
0.97 |
-2.75 |
4.35 |
-4.86 |
-4.86 |
C6N2H14 | Dipropyldiazene | 12.40 |
-4.16 |
-0.57 |
2.28 |
-6.81 |
-6.16 |
-13.32 |
-13.32 |
C7N2H6 | 1H-Benzimidazole | 43.43 |
8.07 |
7.68 |
-0.24 |
4.24 |
23.55 |
2.32 |
2.32 |
C7N2H6 | 1H-Indazole | 58.08 |
4.99 |
2.00 |
0.27 |
7.52 |
24.13 |
0.22 |
0.22 |
C7N2H10 | 1-Methyl-1-phenylhydrazine | 50.38 |
-4.56 |
-6.67 |
-2.69 |
-2.07 |
6.98 |
4.10 |
4.10 |
C7N2H10 | t-Butylmalononitrile | 30.29 |
3.39 |
4.86 |
3.94 |
15.18 |
7.16 |
22.23 |
22.23 |
C7N2H10 | Trimethyl pyrazine | 17.80 |
-3.01 |
-0.38 |
-6.02 |
-6.33 |
6.56 |
-7.26 |
-7.26 |
C7N2H12 | 1-Piperidineacetonitrile | 19.80 |
3.11 |
1.75 |
0.03 |
-1.33 |
-1.02 |
-0.19 |
-0.19 |
C7N2H14 | 3,3,5,5-Tetramethyl-1-pyrazoline | 9.40 |
-4.14 |
-6.73 |
-11.23 |
-5.96 |
8.43 |
-4.19 |
-4.19 |
C8N2H4 | m-Dicyanobenzene | 86.69 |
-0.46 |
1.81 |
0.89 |
8.16 |
-0.65 |
-2.93 |
-2.93 |
C8N2H4 | o-Dicyanobenzene | 87.83 |
-0.01 |
2.29 |
0.90 |
8.72 |
-0.25 |
-2.57 |
-2.57 |
C8N2H4 | p-Dicyanobenzene | 85.64 |
0.39 |
2.73 |
1.96 |
9.09 |
0.40 |
-1.76 |
-1.76 |
C8N2H6 | Phthalazine | 78.85 |
-9.44 |
-7.71 |
-13.67 |
-6.71 |
-6.20 |
-19.90 |
-19.90 |
C8N2H6 | Quinazoline | 58.10 |
-0.09 |
3.74 |
-4.14 |
-3.70 |
4.95 |
-7.87 |
-7.87 |
C8N2H6 | Quinoxaline | 57.43 |
5.65 |
7.36 |
-1.02 |
-1.37 |
8.02 |
-4.78 |
-4.78 |
C8N2H12 | n-Pentylmalonodinitrile | 32.45 |
-1.09 |
1.52 |
1.77 |
6.21 |
-9.32 |
1.77 |
1.77 |
C8N2H12 | Tetramethylbutanedinitrile | 24.05 |
1.35 |
3.52 |
1.99 |
16.25 |
11.45 |
32.70 |
32.70 |
C8N2H12 | Tetramethylpyrazine | 13.10 |
-6.39 |
-3.90 |
-8.89 |
-10.52 |
5.36 |
-8.97 |
-8.97 |
C8N2H14 | 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene | 22.08 |
-7.34 |
-11.05 |
-19.54 |
-7.94 |
-1.89 |
-8.35 |
-8.35 |
C8N2H16 | 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin | 10.00 |
-12.08 |
-13.82 |
-19.51 |
-9.38 |
-3.15 |
-3.27 |
-3.27 |
C8N2H18 | Di-n-butyldiazene | 2.19 |
-3.78 |
-0.15 |
2.57 |
-7.40 |
-6.09 |
-12.51 |
-12.51 |
C8N2H18 | Di-tert-butyldiazene | -8.70 |
2.64 |
2.35 |
1.61 |
3.61 |
19.24 |
13.63 |
13.63 |
C8N2H20 | 1,2-Dibutylhydrazine | -14.20 |
-4.62 |
-5.98 |
2.32 |
-4.28 |
-5.50 |
-0.13 |
-0.13 |
C9N2H8 | 3-Quinolinamine | 49.81 |
-0.44 |
-0.50 |
-10.23 |
-4.61 |
0.36 |
-4.67 |
-4.67 |
C9N2H8 | 5-Quinolinamine | 50.33 |
-1.52 |
-1.01 |
-10.09 |
0.09 |
2.30 |
1.13 |
1.13 |
C9N2H8 | 6-Quinolinamine | 49.26 |
-1.13 |
-1.31 |
-10.39 |
-4.10 |
1.23 |
-4.09 |
-4.09 |
C9N2H8 | 8-Quinolinamine | 44.84 |
1.85 |
3.18 |
-7.42 |
3.86 |
4.87 |
3.54 |
3.54 |
C9N2H18 | 2-(Diethylamino)-pentanenitrile | -1.10 |
1.65 |
3.38 |
4.73 |
1.79 |
6.67 |
15.15 |
15.15 |
C10N2H8 | 2,2-Bipyridyl | 69.10 |
-2.65 |
-0.93 |
-8.15 |
-6.58 |
2.68 |
-8.46 |
-8.46 |
C10N2H8 | 2,4-Bipyridyl | 67.93 |
-1.33 |
0.82 |
-5.97 |
-5.67 |
2.92 |
-4.05 |
-4.05 |
C10N2H8 | 4,4'-Bipyridine | 70.05 |
-6.05 |
-2.95 |
-9.72 |
-7.94 |
-2.10 |
-8.97 |
-8.97 |
C10N2H10 | 2,3-Dimethyl quinoxaline | 41.32 |
2.62 |
3.87 |
-2.47 |
-2.46 |
12.66 |
-4.98 |
-4.98 |
C10N2H12 | alpha N,N-dimethylamino phenylacetonitrile | 52.66 |
-5.76 |
-4.30 |
-3.01 |
-4.47 |
2.39 |
6.20 |
6.20 |
C10N2H16 | Ethyl(1,1-dimethylpropyl)malonodinitrile | 14.64 |
5.79 |
8.95 |
6.15 |
19.89 |
13.19 |
41.93 |
41.93 |
C10N2H16 | Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile | 15.31 |
2.90 |
6.44 |
4.18 |
17.60 |
11.30 |
39.70 |
39.70 |
C10N2H16 | Methyl(1,1,2-trimethylpropyl)malonodinitrile | 18.96 |
3.52 |
6.13 |
4.04 |
18.34 |
14.18 |
47.29 |
47.29 |
C12N2H8 | Phenazine | 80.90 |
5.32 |
4.74 |
-3.88 |
-2.15 |
11.91 |
-9.27 |
-9.27 |
C12N2H8 | Phenazone | 89.90 |
-3.66 |
-3.85 |
-12.70 |
-5.33 |
0.15 |
-17.38 |
-17.38 |
C12N2H10 | cis-Azobenzene | 107.70 |
-17.67 |
-15.75 |
-21.17 |
-14.84 |
-12.41 |
-24.31 |
-24.31 |
C12N2H10 | Diphenyl diazene | 96.90 |
-1.56 |
-0.99 |
-2.94 |
-6.35 |
2.99 |
-15.40 |
-15.40 |
C12N2H12 | 4,4'-Dimethyl-2,2'-bipyridine | 50.02 |
-4.19 |
-3.35 |
-8.29 |
-6.59 |
6.15 |
-4.95 |
-4.95 |
C12N2H20 | 1,(1-Piperidinyl) cyclohexanecarbonitrile | 0.84 |
4.06 |
0.10 |
-3.91 |
1.60 |
0.91 |
16.78 |
16.78 |
C13N2H16 | a-Phenyl-1-piperidineacetonitrile | 45.43 |
3.13 |
1.72 |
-1.37 |
2.41 |
3.68 |
8.02 |
8.02 |
C18N2H12 | 2,2'-Biquinoline | 101.80 |
0.78 |
0.38 |
-8.91 |
-4.14 |
11.72 |
-8.45 |
-8.45 |
C20N2H36 | Tetraisobutylsuccinonitrile | -26.70 |
-6.48 |
1.96 |
6.58 |
13.27 |
6.02 |
76.40 |
76.40 |
N3 | Azide | 99.00 |
7.94 |
10.63 |
-0.39 |
2.65 |
3.02 |
-1.90 |
-1.90 |
N3H | Hydrazoic acid | 70.30 |
2.96 |
3.81 |
1.02 |
4.94 |
5.52 |
2.75 |
2.75 |
C3N3H3 | 1,3,5-Triazine | 53.98 |
-4.53 |
5.10 |
-4.37 |
-7.85 |
3.96 |
-14.04 |
-14.04 |
C5N3H | Ethylenetricarbonitrile | 124.40 |
-7.62 |
-5.07 |
-5.19 |
2.39 |
-11.15 |
-14.00 |
-14.00 |
C5N3H3 | 1,1,1-Ethanetricarbonitrile | 100.97 |
-6.19 |
-4.71 |
-7.21 |
3.36 |
-8.24 |
-4.84 |
-4.84 |
C9N3H3 | 1,3,5-Tricyanobenzene | 121.80 |
-0.99 |
1.79 |
0.36 |
10.77 |
-1.75 |
-5.03 |
-5.03 |
C11N3H7 | 1,1,1-Tricyano-2-phenyl ethane | 129.24 |
-4.59 |
-2.94 |
-5.54 |
7.67 |
-6.03 |
1.11 |
1.11 |
C15N3H11 | 2,2',6',2'-Terpyridine | 94.30 |
6.50 |
8.34 |
-3.50 |
0.44 |
16.28 |
-5.81 |
-5.81 |
CN4H2 | 1-H Tetrazole | 76.60 |
-1.55 |
3.78 |
-1.03 |
9.59 |
32.98 |
-22.83 |
-22.83 |
CN4H2 | 2-H-Tetrazole | 79.95 |
-3.60 |
-0.04 |
-2.32 |
8.40 |
33.27 |
-21.90 |
-21.90 |
C6N4 | Tetracyanoethylene | 168.50 |
-10.47 |
-7.76 |
-9.71 |
0.55 |
-16.21 |
-20.58 |
-20.58 |
C6N4H12 | 1,3,5,7-Tetraazaadamantane | 47.60 |
-16.19 |
-19.63 |
-21.97 |
-23.57 |
19.48 |
3.76 |
3.76 |
C3N6H6 | Melamine | 12.40 |
20.07 |
30.09 |
4.57 |
12.29 |
52.25 |
13.10 |
13.10 |
O | Oxygen, atom | 59.56 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
HO | Hydroxyl radical | 9.50 |
-2.24 |
3.82 |
-6.71 |
-6.66 |
-8.87 |
-9.27 |
-9.27 |
HO | Hydroxide, anion | -33.20 |
-0.65 |
0.17 |
23.66 |
15.70 |
19.08 |
27.42 |
27.42 |
H2O | Water | -57.80 |
0.00 |
3.49 |
-0.06 |
4.37 |
-1.45 |
-3.15 |
-3.15 |
H3O | Hydronium, cation | 138.90 |
12.41 |
8.25 |
4.72 |
26.69 |
11.71 |
-3.93 |
-3.93 |
CO | Carbon monoxide | -26.42 |
8.11 |
12.70 |
12.55 |
6.66 |
20.72 |
20.49 |
20.49 |
CHO | HCO, cation | 199.00 |
-16.64 |
-16.52 |
-21.84 |
-22.11 |
-11.52 |
-14.14 |
-14.14 |
CHO | HCO | 10.40 |
-12.94 |
-13.98 |
-15.31 |
-19.68 |
-11.38 |
-10.76 |
-10.76 |
CH2O | Formaldehyde | -25.95 |
0.41 |
5.25 |
-3.56 |
-8.15 |
-5.56 |
-6.95 |
-6.95 |
CH3O | CH2OH, cation | 168.00 |
-0.28 |
-0.40 |
-5.65 |
-1.73 |
-6.71 |
-12.46 |
-12.46 |
CH3O | Methoxy, radical | -0.50 |
-2.10 |
1.41 |
-4.57 |
-9.99 |
-8.79 |
-5.35 |
-5.35 |
CH3O | Methoxy, anion | -36.00 |
4.03 |
2.01 |
6.58 |
-1.96 |
-2.52 |
-3.77 |
-3.77 |
CH4O | Methanol | -48.10 |
-0.84 |
-0.24 |
-2.03 |
-3.80 |
-8.95 |
-9.28 |
-9.28 |
C2H2O | Ketene | -11.40 |
-7.37 |
-7.09 |
1.05 |
2.17 |
5.71 |
4.57 |
4.57 |
C2H4O | Acetaldehyde | -39.73 |
-1.40 |
1.54 |
-1.26 |
-4.50 |
-1.87 |
-2.58 |
-2.58 |
C2H4O | Ethylene oxide | -12.58 |
1.32 |
2.52 |
7.80 |
4.42 |
3.59 |
-2.99 |
-2.99 |
C2H5O | Ethoxy, anion | -47.50 |
3.33 |
1.22 |
9.86 |
2.71 |
1.98 |
2.16 |
2.16 |
C2H6O | Dimethyl ether | -43.99 |
-1.01 |
-1.79 |
-1.12 |
-4.36 |
-9.22 |
-7.27 |
-7.27 |
C2H6O | Ethanol | -56.20 |
0.33 |
1.31 |
0.40 |
-0.69 |
-6.50 |
-6.83 |
-6.83 |
C3H6O | Acetone | -51.99 |
-3.48 |
-2.45 |
-0.72 |
-1.37 |
2.75 |
2.54 |
2.54 |
C3H6O | Propanal | -45.50 |
-0.45 |
3.02 |
-0.27 |
-3.70 |
-2.83 |
-1.92 |
-1.92 |
C3H6O | Trimethylene oxide | -19.25 |
-6.12 |
-9.83 |
-6.28 |
-7.51 |
-6.35 |
-17.96 |
-17.96 |
C3H8O | Isopropanol | -65.10 |
-2.07 |
-2.06 |
-1.67 |
-0.70 |
-4.49 |
-0.02 |
-0.02 |
C3H8O | Methyl ethyl ether | -51.70 |
-0.24 |
-0.50 |
1.09 |
-1.28 |
-7.14 |
-4.97 |
-4.97 |
C3H8O | Propanol | -61.20 |
-0.99 |
-0.23 |
-1.39 |
-2.46 |
-9.39 |
-6.36 |
-6.36 |
C4H4O | Acetyl acetylene | 15.60 |
0.86 |
0.39 |
-8.78 |
-6.77 |
0.63 |
-3.26 |
-3.26 |
C4H4O | Furan | -8.30 |
2.64 |
0.00 |
1.32 |
4.21 |
11.20 |
-0.37 |
-0.37 |
C4H6O | 2,3-Dihydrofuran | -17.27 |
-7.82 |
-10.01 |
-8.33 |
-7.60 |
-7.48 |
-12.64 |
-12.64 |
C4H6O | Crotonaldehyde | -24.00 |
-1.40 |
1.16 |
-1.08 |
-4.35 |
-2.50 |
-3.87 |
-3.87 |
C4H6O | Divinyl ether | -3.27 |
-3.80 |
-4.01 |
1.00 |
2.48 |
4.53 |
1.22 |
1.22 |
C4H8O | Butanal | -48.90 |
-1.91 |
1.46 |
-1.86 |
-5.71 |
-6.27 |
-3.29 |
-3.29 |
C4H8O | Isobutanal | -51.60 |
0.47 |
4.01 |
-0.84 |
-3.21 |
-1.51 |
0.99 |
0.99 |
C4H8O | Methyl ethyl ketone | -57.10 |
-2.31 |
-0.37 |
-0.26 |
-0.40 |
1.89 |
2.99 |
2.99 |
C4H8O | Tetrahydrofuran | -44.02 |
-4.95 |
-7.35 |
-6.25 |
-7.36 |
-14.44 |
-15.33 |
-15.33 |
C4H10O | Diethyl ether | -60.30 |
1.44 |
1.78 |
4.21 |
2.80 |
-4.12 |
-1.76 |
-1.76 |
C4H10O | t-Butanol | -74.70 |
-0.04 |
-0.41 |
-0.65 |
3.37 |
3.04 |
10.36 |
10.36 |
C5H8O | 2,3-Dihydro-5-methyl-furan | -31.10 |
-4.84 |
-6.77 |
-3.74 |
-2.57 |
-0.50 |
-8.83 |
-8.83 |
C5H8O | 2-Ethylacrolein | -31.40 |
3.26 |
6.99 |
1.34 |
-0.17 |
1.44 |
3.37 |
3.37 |
C5H8O | 3,4-Dihydro-2H-pyran | -27.00 |
-7.54 |
-9.81 |
-7.69 |
-6.37 |
-11.22 |
-12.42 |
-12.42 |
C5H8O | 3-Penten-2-one | -32.60 |
-7.81 |
-6.67 |
-4.75 |
-4.61 |
-1.47 |
-2.28 |
-2.28 |
C5H8O | Cyclopentanone | -46.03 |
-7.60 |
-7.89 |
-8.09 |
-9.20 |
-9.29 |
-11.07 |
-11.07 |
C5H10O | Diethyl ketone | -61.60 |
-1.70 |
1.26 |
-0.35 |
0.01 |
0.43 |
2.92 |
2.92 |
C5H10O | Tetrahydropyran | -53.40 |
-2.60 |
-4.97 |
-4.27 |
-4.08 |
-13.74 |
-8.72 |
-8.72 |
C5H12O | t-Butyl methyl ether | -67.80 |
-0.39 |
-1.97 |
0.20 |
3.58 |
2.89 |
13.16 |
13.16 |
C6H5O | Phenoxy, anion | -40.50 |
-10.36 |
-10.62 |
0.61 |
-3.69 |
-0.55 |
-1.81 |
-1.81 |
C6H6O | Phenol | -23.04 |
0.88 |
1.87 |
0.01 |
1.29 |
0.71 |
-3.72 |
-3.72 |
C6H10O | 4-Methyl-3-penten-2-one | -42.60 |
-7.75 |
-8.66 |
-2.22 |
-2.02 |
1.72 |
5.02 |
5.02 |
C6H10O | Cyclohexanone | -54.04 |
-5.50 |
-5.79 |
-6.57 |
-6.19 |
-9.38 |
-6.16 |
-6.16 |
C6H12O | Methyl neopentyl ketone | -76.60 |
6.46 |
8.66 |
5.61 |
9.14 |
15.05 |
25.73 |
25.73 |
C6H14O | Di-isopropyl ether | -76.30 |
0.17 |
-0.78 |
4.25 |
6.49 |
4.23 |
13.81 |
13.81 |
C7H6O | Benzaldehyde | -8.80 |
2.68 |
5.84 |
-0.27 |
-1.93 |
-0.21 |
-0.86 |
-0.86 |
C7H8O | Anisole | -17.30 |
0.23 |
0.37 |
1.92 |
2.66 |
1.36 |
-0.46 |
-0.46 |
C7H8O | m-Cresol | -31.94 |
-0.34 |
-0.10 |
-0.56 |
0.85 |
2.02 |
-2.33 |
-2.33 |
C7H8O | o-Cresol | -30.67 |
-0.11 |
1.52 |
-1.13 |
0.96 |
1.57 |
-2.63 |
-2.63 |
C7H8O | p-Cresol | -29.94 |
-1.32 |
-0.23 |
-2.28 |
-1.06 |
0.05 |
-4.71 |
-4.71 |
C7H10O | 2-Methyl-5-hexen-3-yn-2-ol | 11.00 |
-4.01 |
-5.66 |
-11.06 |
-4.10 |
-2.75 |
-5.75 |
-5.75 |
C7H10O | 2-Norbornanone | -40.80 |
0.52 |
-0.91 |
-7.14 |
-2.38 |
1.68 |
3.41 |
3.41 |
C7H10O | cis-2,3-Epoxybicyclo[2.2.1]heptane | -12.90 |
10.78 |
9.14 |
7.94 |
13.74 |
17.46 |
15.70 |
15.70 |
C7H10O | Norbornan-7-one | -32.00 |
-5.40 |
-6.86 |
-13.02 |
-8.81 |
-4.56 |
-5.68 |
-5.68 |
C7H12O | 1-Methoxy cyclohexene | -38.47 |
-6.82 |
-8.68 |
-6.69 |
-5.26 |
-11.35 |
-10.67 |
-10.67 |
C7H12O | Bicyclo[2.2.1]heptan-7-ol | -52.00 |
-0.53 |
-2.53 |
-9.91 |
-3.90 |
-7.80 |
0.84 |
0.84 |
C7H12O | cis-1,2-Epoxycycloheptane | -36.40 |
4.48 |
2.75 |
9.86 |
7.58 |
2.55 |
0.74 |
0.74 |
C7H12O | Cycloheptanone | -59.30 |
-1.32 |
-1.79 |
-0.95 |
-0.90 |
-6.28 |
-0.23 |
-0.23 |
C7H14O | 2,4-Dimethyl 3-pentanone | -74.40 |
0.69 |
4.54 |
0.47 |
2.99 |
5.37 |
11.30 |
11.30 |
C7H14O | 2-Methyl cis-cyclohexanol | -71.87 |
-4.46 |
-5.78 |
-7.61 |
-5.21 |
-15.37 |
-1.89 |
-1.89 |
C7H14O | 3,3-Dimethyl-2-pentanone | -72.60 |
-1.42 |
1.24 |
-1.29 |
1.21 |
6.26 |
21.19 |
21.19 |
C7H14O | 4-Heptanone | -71.30 |
-2.85 |
-0.08 |
-1.01 |
-1.29 |
-3.77 |
3.48 |
3.48 |
C7H14O | Heptanal | -63.10 |
-3.02 |
0.67 |
-2.65 |
-7.79 |
-12.64 |
-3.27 |
-3.27 |
C7H14O | t-Butyl ethyl ketone | -75.00 |
0.78 |
4.15 |
0.19 |
3.27 |
7.84 |
20.41 |
20.41 |
C7H16O | n-Heptanol | -81.20 |
-0.10 |
1.22 |
0.32 |
-2.73 |
-15.76 |
-5.47 |
-5.47 |
C7H16O | t-Butyl isopropyl ether | -85.50 |
1.81 |
0.80 |
5.42 |
11.15 |
11.87 |
25.01 |
25.01 |
C8H6O | Benzofuran | 3.30 |
6.53 |
4.79 |
4.55 |
8.60 |
17.40 |
0.47 |
0.47 |
C8H8O | 1,3-Dihydro isobenzofuran | -7.20 |
-5.00 |
-7.58 |
-6.75 |
-6.01 |
-7.47 |
-13.25 |
-13.25 |
C8H8O | 1-Phenylethenol | -11.00 |
1.84 |
2.87 |
3.19 |
6.40 |
6.32 |
5.85 |
5.85 |
C8H8O | 2,3-Dihydro-benzofuran | -11.10 |
-3.76 |
-5.20 |
-4.92 |
-2.73 |
-0.84 |
-11.02 |
-11.02 |
C8H8O | Acetophenone | -20.70 |
1.01 |
2.90 |
1.26 |
2.93 |
5.59 |
7.16 |
7.16 |
C8H10O | 2,3-Dimethyl phenol | -37.59 |
-2.11 |
-1.26 |
-2.99 |
-1.78 |
2.33 |
1.89 |
1.89 |
C8H10O | 2,4-Dimethyl phenol | -38.95 |
-0.74 |
0.29 |
-1.77 |
-1.25 |
2.94 |
-0.53 |
-0.53 |
C8H10O | 2,5-Dimethyl phenol | -38.70 |
-1.68 |
-1.14 |
-2.30 |
-1.64 |
2.61 |
-0.61 |
-0.61 |
C8H10O | 2,6-Dimethyl phenol | -38.68 |
-0.50 |
1.10 |
-1.59 |
-0.13 |
3.59 |
1.04 |
1.04 |
C8H10O | 2-Ethyl phenol | -34.71 |
-0.23 |
1.66 |
-0.69 |
1.63 |
0.16 |
-0.56 |
-0.56 |
C8H10O | 3,4-Dimethyl phenol | -37.44 |
-1.99 |
-1.61 |
-2.79 |
-2.20 |
2.42 |
-0.55 |
-0.55 |
C8H10O | 3,5-Dimethyl phenol | -38.63 |
-3.80 |
-4.37 |
-3.36 |
-1.78 |
1.16 |
-3.06 |
-3.06 |
C8H10O | 3-Ethyl phenol | -34.94 |
-1.95 |
-0.91 |
-2.03 |
-0.80 |
-0.72 |
-4.16 |
-4.16 |
C8H10O | 4-Ethyl phenol | -34.48 |
-1.58 |
0.02 |
-2.28 |
-1.22 |
-1.19 |
-4.97 |
-4.97 |
C8H10O | Benzyl alcohol | -22.60 |
-8.31 |
-8.22 |
-8.42 |
-8.43 |
-15.66 |
-11.47 |
-11.47 |
C8H10O | Ethoxybenzene | -24.30 |
-0.12 |
0.50 |
3.46 |
5.14 |
2.74 |
1.28 |
1.28 |
C8H10O | Phenetole | -26.30 |
1.00 |
1.41 |
4.45 |
5.77 |
4.85 |
4.35 |
4.35 |
C8H12O | 1-Methylnorcamphor | -48.90 |
1.08 |
-0.76 |
-7.95 |
-0.97 |
5.35 |
8.07 |
8.07 |
C8H12O | Bicyclo[2.2.2]octanone | -52.20 |
-4.21 |
-6.16 |
-11.21 |
-5.68 |
-9.46 |
-1.16 |
-1.16 |
C8H12O | Bicyclo[3.2.1]octan-2-one | -52.00 |
-2.47 |
-4.15 |
-9.20 |
-4.47 |
-6.24 |
-0.07 |
-0.07 |
C8H12O | Bicyclo[3.2.1]octan-3-one | -52.90 |
-3.45 |
-6.01 |
-9.55 |
-4.62 |
-6.30 |
0.86 |
0.86 |
C8H12O | Bicyclo[3.2.1]octan-8-one | -46.20 |
-6.16 |
-7.84 |
-13.27 |
-8.60 |
-10.28 |
-6.41 |
-6.41 |
C8H12O | cis-Bicyclo[3.3.0]-octan-2-one | -55.00 |
-2.96 |
-5.21 |
-7.57 |
-7.14 |
-8.68 |
-8.96 |
-8.96 |
C8H12O | trans-Bicyclo[3.3.0]-octan-2-one | -49.40 |
4.23 |
2.06 |
-0.61 |
0.94 |
1.38 |
1.25 |
1.25 |
C8H14O | 3-Oxabicyclo[3,2,2]nonane | -53.20 |
-1.75 |
-6.58 |
-7.63 |
-4.03 |
-17.08 |
-4.85 |
-4.85 |
C8H14O | 6-Methyl-5-hepten-2-one | -60.10 |
-0.22 |
1.12 |
4.22 |
3.51 |
5.63 |
11.79 |
11.79 |
C8H14O | 8-Oxatricyclo[3,2,1,0(1,5)]octane | 6.40 |
23.77 |
21.53 |
32.46 |
43.32 |
36.81 |
43.88 |
43.88 |
C8H14O | Bicyclo(2.2.2)octan-2-ol | -68.00 |
-0.06 |
-3.45 |
-8.11 |
-2.09 |
-13.49 |
1.97 |
1.97 |
C8H14O | cis-1,2-Epoxycyclooctane | -39.50 |
6.86 |
5.01 |
14.73 |
10.24 |
3.73 |
5.19 |
5.19 |
C8H14O | Cyclooctanone | -65.05 |
-0.56 |
-0.62 |
2.46 |
0.57 |
-6.14 |
3.58 |
3.58 |
C8H16O | 2,2,4-Trimethyl-3-pentanone | -80.86 |
0.98 |
4.97 |
-0.31 |
4.65 |
9.76 |
24.30 |
24.30 |
C8H16O | 2-Octanone | -82.47 |
2.41 |
4.61 |
4.97 |
3.21 |
-0.23 |
9.62 |
9.62 |
C8H16O | 3,3,4-Trimethyl pentan-2-one | -78.50 |
-0.21 |
2.60 |
-0.43 |
4.63 |
9.50 |
30.01 |
30.01 |
C8H16O | 3-Octanone | -80.93 |
2.04 |
5.11 |
3.84 |
3.00 |
-0.91 |
8.08 |
8.08 |
C8H16O | 4-Octanone | -83.49 |
4.30 |
7.22 |
6.22 |
5.51 |
1.60 |
10.95 |
10.95 |
C8H16O | Octanal | -69.77 |
-1.45 |
2.34 |
-0.97 |
-6.55 |
-12.83 |
-1.32 |
-1.32 |
C8H18O | 1-Octanol | -85.30 |
-1.09 |
0.32 |
-0.57 |
-4.06 |
-18.52 |
-6.09 |
-6.09 |
C8H18O | 1-Tert-butoxybutane | -86.28 |
0.69 |
0.03 |
3.40 |
6.99 |
2.32 |
17.12 |
17.12 |
C8H18O | 2-(1,1-Dimethylethoxy)-butane | -90.82 |
2.43 |
2.06 |
6.54 |
11.20 |
11.04 |
27.64 |
27.64 |
C8H18O | Di-n-butyl ether | -79.80 |
0.71 |
1.23 |
3.58 |
0.89 |
-11.90 |
-1.16 |
-1.16 |
C8H18O | Di-sec-butyl ether | -86.30 |
0.32 |
0.52 |
5.66 |
6.78 |
1.68 |
17.31 |
17.31 |
C8H18O | sec-Butyl-tert-butyl ether | -88.00 |
1.62 |
1.03 |
3.73 |
9.08 |
6.42 |
22.68 |
22.68 |
C8H18O | tert-Butyl ether | -86.30 |
-2.21 |
-4.52 |
1.76 |
9.54 |
14.77 |
34.56 |
34.56 |
C8H18O | tert-Butyl isobutyl ether | -88.00 |
1.57 |
0.94 |
3.51 |
8.37 |
6.40 |
22.68 |
22.68 |
C9H10O | 3,4-Dihydro-1H-2-benzopyran | -15.10 |
-7.88 |
-9.97 |
-9.50 |
-7.46 |
-12.79 |
-11.69 |
-11.69 |
C9H10O | 3,4-Dihydro-2H-1-benzopyran | -19.70 |
-5.33 |
-6.24 |
-6.12 |
-2.63 |
-5.04 |
-9.11 |
-9.11 |
C9H10O | Benzyl methyl ketone | -22.62 |
-5.54 |
-4.25 |
-2.88 |
-1.93 |
0.54 |
1.89 |
1.89 |
C9H12O | 2(-1-Methylethyl)-phenol | -41.90 |
1.10 |
2.82 |
0.68 |
3.73 |
3.53 |
4.80 |
4.80 |
C9H12O | 2,4,6-Trimethyl phenol | -42.29 |
-6.15 |
-4.78 |
-7.17 |
-5.71 |
-0.29 |
-3.03 |
-3.03 |
C9H12O | 3(-1-Methylethyl)-phenol | -41.90 |
-0.18 |
1.00 |
-0.96 |
1.53 |
2.36 |
2.28 |
2.28 |
C9H12O | 4-(-1-Methylethyl)-phenol | -41.90 |
0.56 |
2.07 |
-0.81 |
1.49 |
2.28 |
1.89 |
1.89 |
C9H14O | 2,6,6-Trimethyl-2-cyclohexen-1-one | -55.60 |
1.81 |
2.90 |
-2.07 |
4.68 |
8.16 |
15.69 |
15.69 |
C9H14O | Bicycle[3.3.1]nonan-9-one -check -3-one | -57.30 |
-3.29 |
-4.89 |
-7.89 |
-3.91 |
-10.30 |
-1.12 |
-1.12 |
C9H14O | cis Octahydro-2H-inden-2-one | -59.66 |
-3.20 |
-6.52 |
-6.78 |
-6.05 |
-11.17 |
-4.59 |
-4.59 |
C9H14O | trans Octahydro-2H-inden-2-one | -59.56 |
-3.57 |
-6.32 |
-8.29 |
-6.22 |
-9.63 |
-2.51 |
-2.51 |
C9H16O | Cyclononanone | -66.90 |
-3.28 |
-3.21 |
1.67 |
-1.99 |
-9.78 |
5.20 |
5.20 |
C9H18O | 2,6-Dimethyl-4-heptanone | -85.49 |
0.06 |
1.83 |
1.11 |
2.80 |
2.12 |
15.81 |
15.81 |
C9H18O | 2-Nonanone | -81.45 |
-3.72 |
-1.39 |
-1.03 |
-3.21 |
-8.07 |
3.16 |
3.16 |
C9H18O | 3,3,4,4-Tetramethyl-2-pentanone | -83.10 |
-0.04 |
2.09 |
-1.16 |
6.19 |
13.53 |
45.54 |
45.54 |
C9H18O | 5-Nonanone | -82.44 |
-1.79 |
1.29 |
0.21 |
-0.93 |
-6.27 |
5.18 |
5.18 |
C9H18O | Di-tert-butyl ketone | -82.65 |
0.28 |
3.65 |
-0.98 |
3.81 |
13.84 |
39.02 |
39.02 |
C9H20O | 1-Nonanol | -89.76 |
-1.74 |
-0.22 |
-1.10 |
-5.04 |
-20.92 |
-6.35 |
-6.35 |
C9H20O | Amyl-t-butyl ether | -91.00 |
0.03 |
-0.75 |
3.14 |
5.08 |
0.51 |
17.15 |
17.15 |
C9H20O | Butyl 1,1-dimethylpropyl ether | -91.35 |
1.61 |
1.79 |
4.63 |
6.47 |
2.58 |
19.83 |
19.83 |
C10H10O | 4-Phenyl-3-buten-2-one | -11.49 |
4.30 |
5.59 |
5.96 |
6.42 |
9.26 |
10.64 |
10.64 |
C10H14O | 2-Adamantone | -55.10 |
-4.88 |
-8.54 |
-18.36 |
-8.03 |
-12.36 |
1.42 |
1.42 |
C10H14O | 2-Isopropyl-4-methylphenol | -47.42 |
-2.67 |
-1.80 |
-2.26 |
-1.61 |
2.13 |
4.86 |
4.86 |
C10H14O | 2-Isopropyl-5-methylphenol | -44.12 |
-6.59 |
-5.58 |
-6.62 |
-3.29 |
-1.89 |
-0.67 |
-0.67 |
C10H14O | 2-Isopropyl-6-methylphenol | -45.42 |
-4.22 |
-2.61 |
-3.74 |
-2.15 |
1.07 |
4.85 |
4.85 |
C10H14O | 2-Methyl-5-isopropylphenol | -46.42 |
-4.17 |
-2.29 |
-4.96 |
-2.65 |
-0.40 |
0.92 |
0.92 |
C10H14O | 3-Isopropyl-2-methylphenol | -43.64 |
-5.28 |
-3.60 |
-5.76 |
-4.01 |
0.25 |
4.99 |
4.99 |
C10H14O | 3-Methyl-2-isopropylphenol | -41.00 |
-8.61 |
-7.95 |
-6.74 |
-5.79 |
-2.06 |
4.49 |
4.49 |
C10H14O | 3-Methyl-5-isopropylphenol | -50.22 |
-1.98 |
-1.60 |
-2.11 |
0.50 |
3.08 |
3.24 |
3.24 |
C10H14O | 4-Isopropyl-2-methylphenol | -49.42 |
-0.73 |
1.46 |
-1.74 |
0.42 |
2.65 |
3.80 |
3.80 |
C10H14O | 4-Isopropyl-3-methylphenol | -44.00 |
-4.08 |
-3.69 |
-3.74 |
-3.65 |
1.21 |
3.61 |
3.61 |
C10H14O | 4-Methyl-3-isopropylphenol | -44.24 |
-3.50 |
-2.62 |
-3.31 |
-3.29 |
1.52 |
3.89 |
3.89 |
C10H14O | m-tert-Butylphenol | -44.26 |
-2.56 |
-1.56 |
-4.90 |
-0.63 |
3.55 |
12.11 |
12.11 |
C10H14O | o-sec-Butylphenol | -45.75 |
-0.03 |
1.26 |
0.91 |
1.10 |
1.74 |
7.56 |
7.56 |
C10H14O | o-tert-Butylphenol | -47.59 |
2.63 |
3.57 |
1.68 |
8.26 |
9.13 |
20.81 |
20.81 |
C10H14O | p-sec-Butylphenol | -45.58 |
-0.53 |
1.43 |
-1.32 |
0.43 |
-0.05 |
2.21 |
2.21 |
C10H14O | p-tert-Butyl phenol | -44.50 |
-1.33 |
-0.35 |
-4.47 |
-0.34 |
3.78 |
11.83 |
11.83 |
C10H16O | 1-Adamantol | -74.30 |
-0.95 |
-6.59 |
-15.71 |
-2.24 |
-11.57 |
8.39 |
8.39 |
C10H16O | 2-Adamantol | -71.50 |
-1.20 |
-6.36 |
-15.68 |
-4.60 |
-16.58 |
6.31 |
6.31 |
C10H16O | Camphor | -63.90 |
5.92 |
4.09 |
-4.87 |
6.77 |
16.04 |
30.03 |
30.03 |
C10H16O | Octahydro-3a-methyl-cis-2H-inden-2-one | -68.59 |
-2.26 |
-5.41 |
-7.74 |
-4.45 |
-4.88 |
7.91 |
7.91 |
C10H16O | Octahydro-3a-methyl-trans-2H-inden-2-one | -65.77 |
-1.23 |
-4.28 |
-7.24 |
-2.53 |
-2.66 |
11.61 |
11.61 |
C10H18O | Beta-caran-3-ol | -61.90 |
0.62 |
-5.77 |
-0.43 |
4.61 |
6.22 |
15.10 |
15.10 |
C10H18O | Cyclodecanone | -72.90 |
-1.23 |
-0.48 |
5.12 |
0.36 |
-9.07 |
9.93 |
9.93 |
C10H20O | 2,2,5,5-Tetramethyl-3-hexanone | -94.14 |
2.58 |
4.49 |
0.97 |
7.84 |
14.11 |
39.58 |
39.58 |
C10H22O | Decanol | -94.46 |
-2.14 |
-0.52 |
-1.40 |
-5.77 |
-23.08 |
-6.38 |
-6.38 |
C10H22O | Dipentyl ether | -93.10 |
3.39 |
3.91 |
6.36 |
2.69 |
-12.12 |
3.71 |
3.71 |
C11H14O | 2,4,5-Trimethyl-acetophenone | -45.20 |
-2.73 |
-0.86 |
-1.66 |
0.70 |
10.13 |
9.80 |
9.80 |
C11H14O | 2,4,6-Trimethyl-acetophenone | -49.00 |
0.00 |
0.63 |
2.51 |
5.07 |
14.84 |
14.27 |
14.27 |
C11H16O | 2-tert-Butyl-p-cresol | -49.47 |
-4.71 |
-4.38 |
-5.53 |
-1.86 |
4.79 |
17.88 |
17.88 |
C11H16O | 3-Methyl-2-phenylbutane-2-ol | -50.50 |
-0.21 |
1.96 |
-0.10 |
8.33 |
6.45 |
24.86 |
24.86 |
C11H20O | Cycloundecanone | -76.96 |
-2.24 |
-1.31 |
4.56 |
-4.49 |
-11.13 |
10.63 |
10.63 |
C11H22O | 2,2,6,6-Tetramethyl-4-heptanone | -100.70 |
2.63 |
2.42 |
1.03 |
8.17 |
12.96 |
40.30 |
40.30 |
C11H22O | Dipentyl ketone | -92.59 |
-1.92 |
1.39 |
0.35 |
-1.66 |
-9.86 |
5.90 |
5.90 |
C11H24O | Decyl methyl ether | -91.08 |
-1.55 |
-1.15 |
0.44 |
-5.21 |
-22.57 |
-3.39 |
-3.39 |
C12H8O | Dibenzofuran | 11.30 |
11.67 |
10.80 |
8.84 |
14.04 |
24.83 |
2.97 |
2.97 |
C12H10O | m-Hydroxybiphenyl | 5.10 |
-4.71 |
-3.60 |
-6.24 |
-2.20 |
-1.72 |
-6.94 |
-6.94 |
C12H10O | o-Hydroxybiphenyl | 4.00 |
-2.11 |
0.06 |
-3.64 |
1.47 |
1.53 |
-4.79 |
-4.79 |
C12H10O | p-Hydroxybiphenyl | 0.00 |
0.52 |
1.98 |
-1.19 |
2.78 |
3.14 |
-2.18 |
-2.18 |
C12H16O | Isobutyl phenyl ketone | -38.41 |
-6.54 |
-4.08 |
-6.02 |
-3.25 |
0.81 |
6.53 |
6.53 |
C12H18O | 2,6-Diisopropylphenol | -60.73 |
1.15 |
2.78 |
2.30 |
4.84 |
7.30 |
16.83 |
16.83 |
C13H10O | Benzophenone | 11.93 |
3.42 |
6.68 |
0.62 |
5.27 |
8.30 |
3.99 |
3.99 |
C14H10O | Anthone | 5.59 |
4.25 |
3.72 |
-0.49 |
5.64 |
9.13 |
6.62 |
6.62 |
C21H30O | 1,1'-Diadamantylketone | -87.90 |
6.83 |
-0.02 |
-21.51 |
4.47 |
-5.42 |
42.62 |
42.62 |
NO | Nitric oxide, cation | 237.00 |
8.55 |
11.56 |
8.82 |
1.21 |
-8.86 |
-6.42 |
-6.42 |
NO | Nitric oxide | 21.58 |
0.72 |
6.14 |
-7.41 |
-6.90 |
-20.74 |
-22.07 |
-22.07 |
CNO | NCO | 38.10 |
-4.62 |
-1.12 |
-3.43 |
-9.14 |
-4.39 |
-6.55 |
-6.55 |
CNHO | Hydrogen isocyanate | -24.30 |
0.89 |
3.29 |
7.10 |
8.98 |
9.12 |
13.47 |
13.47 |
CNH3O | Formamide | -44.50 |
0.40 |
3.86 |
-2.52 |
3.97 |
-0.29 |
5.08 |
5.08 |
C2NH5O | Acetaldoxime | -5.39 |
-6.53 |
-1.97 |
-2.56 |
2.44 |
-3.02 |
-12.88 |
-12.88 |
C2NH5O | Acetamide | -56.96 |
0.40 |
1.85 |
-1.00 |
7.57 |
6.22 |
9.80 |
9.80 |
C3NH3O | Isoxazole | 19.60 |
3.10 |
3.73 |
8.47 |
15.42 |
23.26 |
-0.42 |
-0.42 |
C3NH3O | Oxalone | -3.71 |
4.09 |
2.06 |
2.06 |
2.17 |
16.11 |
-4.59 |
-4.59 |
C3NH5O | Acrylamine | -31.12 |
0.89 |
3.02 |
-2.15 |
7.86 |
6.51 |
8.73 |
8.73 |
C3NH5O | Methoxyacetonitrile | -8.50 |
-1.30 |
-0.25 |
1.15 |
0.30 |
-8.71 |
-7.17 |
-7.17 |
C3NH7O | Dimethylformamide | -45.80 |
1.97 |
4.80 |
4.37 |
2.27 |
8.85 |
8.77 |
8.77 |
C3NH7O | N-Methyl acetamide | -59.27 |
3.87 |
4.76 |
5.00 |
8.85 |
12.11 |
12.36 |
12.36 |
C3NH7O | Propanamide | -61.89 |
1.44 |
3.76 |
-0.64 |
8.46 |
5.40 |
10.20 |
10.20 |
C3NH9O | Dimethylaminomethanol | -48.60 |
-3.44 |
-2.18 |
-0.86 |
-5.23 |
-1.39 |
-1.55 |
-1.55 |
C4NH5O | 3-Methyl isoxazole | 8.52 |
4.71 |
4.55 |
10.24 |
17.10 |
26.38 |
-1.10 |
-1.10 |
C4NH5O | 5-Methyl isoxazole | 8.14 |
3.22 |
4.34 |
10.56 |
17.92 |
27.12 |
-0.04 |
-0.04 |
C4NH7O | 2-Pyrrolidinone | -47.17 |
-2.56 |
-4.01 |
-5.28 |
-1.58 |
2.67 |
-4.62 |
-4.62 |
C4NH7O | 4,5-Dihydro-2-methyl oxazole | -31.18 |
-0.99 |
-1.60 |
2.24 |
-1.02 |
8.24 |
-8.52 |
-8.52 |
C4NH7O | Methacrylamide | -37.69 |
-1.78 |
0.00 |
-4.71 |
4.03 |
6.32 |
5.66 |
5.66 |
C4NH9O | 2-Methyl propanamide | -67.50 |
1.56 |
3.99 |
-1.55 |
7.27 |
6.57 |
13.40 |
13.40 |
C4NH9O | Butanamide | -66.70 |
0.81 |
3.02 |
-1.05 |
7.74 |
3.25 |
10.45 |
10.45 |
C4NH9O | Isobutylamide | -67.50 |
1.57 |
3.99 |
-1.56 |
7.29 |
6.58 |
12.30 |
12.30 |
C4NH11O | N,N-Diethyl-hydroxylamine | -29.10 |
-6.02 |
-3.31 |
-1.76 |
1.31 |
3.45 |
0.87 |
0.87 |
C5NH5O | 2-Pyridinol | -19.00 |
1.88 |
4.17 |
0.75 |
0.85 |
7.15 |
-6.05 |
-6.05 |
C5NH5O | 3-Pyridinol | -10.40 |
-0.43 |
1.85 |
-4.10 |
-3.68 |
-1.24 |
-8.29 |
-8.29 |
C5NH5O | 4-Pyridinol | -7.20 |
-6.81 |
-5.00 |
-9.06 |
-8.10 |
-5.58 |
-12.85 |
-12.85 |
C5NH5O | Pyridine 1 oxide | 21.00 |
2.96 |
3.10 |
7.71 |
6.22 |
18.52 |
23.39 |
23.39 |
C5NH7O | 3,5-Dimethyl isoxazole | -4.30 |
6.22 |
6.51 |
13.68 |
20.95 |
31.64 |
0.66 |
0.66 |
C5NH9O | 1-Methyl-2-pyrrolidinone | -50.39 |
0.39 |
-0.91 |
-0.23 |
-1.55 |
10.04 |
-0.67 |
-0.67 |
C5NH9O | 2-Ethyl-4,5-dihydro-oxazole | -35.59 |
-0.90 |
-1.17 |
1.80 |
-0.63 |
6.39 |
-8.54 |
-8.54 |
C5NH9O | N,N-Dimethylamino-2-propen-3-al | -24.85 |
3.61 |
6.10 |
4.94 |
-0.77 |
8.14 |
10.28 |
10.28 |
C5NH11O | 1-(Dimethylamino)-2-propanone | -43.04 |
-4.15 |
-3.12 |
-2.59 |
-6.91 |
5.18 |
5.85 |
5.85 |
C5NH11O | 2,2-Dimethyl-propanamide | -74.83 |
3.35 |
5.31 |
-1.87 |
11.55 |
10.93 |
25.85 |
25.85 |
C5NH11O | N,N-Dimethyl propanamide | -59.79 |
0.65 |
3.34 |
4.09 |
3.93 |
12.71 |
14.22 |
14.22 |
C6NH7O | 2-Hydroxy-6-methylpyridine | -28.75 |
1.33 |
2.53 |
0.99 |
1.44 |
10.72 |
-5.25 |
-5.25 |
C6NH7O | 2-Methyl-3-pyridinol | -20.20 |
0.68 |
2.40 |
-2.77 |
-3.29 |
3.76 |
-4.97 |
-4.97 |
C6NH7O | 3-Hydroxy-2-methylpyridine | -20.20 |
0.20 |
2.48 |
-3.34 |
-1.85 |
2.87 |
-6.48 |
-6.48 |
C6NH7O | 3-Hydroxy-6-methylpyridine | -16.70 |
-3.27 |
-1.68 |
-7.06 |
-6.67 |
-1.23 |
-11.10 |
-11.10 |
C6NH7O | 4-Hydroxy-2-methylpyridine | -17.10 |
-7.21 |
-6.54 |
-8.79 |
-7.40 |
-2.03 |
-11.83 |
-11.83 |
C6NH7O | 6-Methyl-2(1H)-pyridinone | -28.75 |
-2.87 |
-5.40 |
-4.80 |
3.11 |
10.27 |
5.65 |
5.65 |
C6NH7O | m-Amino phenol | -23.60 |
-1.83 |
-2.19 |
-7.39 |
3.47 |
0.15 |
0.88 |
0.88 |
C6NH7O | o-Amino phenol | -24.95 |
4.53 |
4.33 |
-0.44 |
3.56 |
3.34 |
-1.28 |
-1.28 |
C6NH7O | p-Amino phenol | -21.60 |
0.04 |
0.17 |
-6.50 |
-1.74 |
-1.43 |
-4.31 |
-4.31 |
C6NH9O | Trimethyl isoxazole | -4.80 |
-1.75 |
-0.60 |
5.48 |
12.12 |
24.22 |
-8.49 |
-8.49 |
C6NH11O | Caprolactam | -57.27 |
-1.00 |
-2.89 |
-2.24 |
1.91 |
-0.95 |
4.35 |
4.35 |
C6NH11O | Cyclohexanone oxime | -17.90 |
-8.65 |
-7.06 |
-8.28 |
-0.32 |
-11.36 |
-17.43 |
-17.43 |
C6NH13O | N,N-Diethyl acetamide | -68.64 |
0.19 |
0.72 |
5.78 |
4.36 |
15.77 |
19.70 |
19.70 |
C6NH13O | N,N-Dimethylbutyramine | -64.74 |
0.14 |
2.73 |
3.87 |
3.38 |
10.69 |
14.70 |
14.70 |
C7NH5O | Benzoxazole | 10.79 |
7.20 |
5.72 |
3.91 |
5.05 |
20.45 |
-5.65 |
-5.65 |
C7NH5O | Isocyanatobenzene | -3.48 |
8.47 |
8.55 |
12.62 |
15.21 |
21.54 |
17.44 |
17.44 |
C7NH7O | Benzamide | -24.12 |
4.50 |
6.28 |
0.22 |
9.77 |
8.41 |
13.80 |
13.80 |
C7NH11O | N,N-Dimethylamino-2,4-pentadiene-5-al | -6.95 |
-0.62 |
2.54 |
2.33 |
-4.00 |
4.25 |
6.83 |
6.83 |
C7NH13O | 2-Methoxy-3,3-dimethylbutanenitrile | -39.40 |
2.40 |
3.13 |
3.12 |
11.48 |
4.20 |
20.52 |
20.52 |
C7NH15O | N,N-Diethylaminoacetone | -55.76 |
-1.38 |
-0.36 |
1.62 |
-3.23 |
8.69 |
11.98 |
11.98 |
C7NH15O | N,N-Dimethyl-tert-butylcarboxamide | -68.38 |
1.22 |
2.51 |
2.88 |
3.97 |
18.87 |
33.40 |
33.40 |
C8NH5O | alpha-oxo Benzeneacetonitrile | 28.10 |
0.92 |
3.70 |
-1.57 |
1.22 |
1.03 |
-0.51 |
-0.51 |
C8NH9O | 1,3-dimethyl-2-nitroso-benzene | 33.40 |
-11.33 |
-6.96 |
-17.63 |
-8.47 |
-16.83 |
-15.24 |
-15.24 |
C8NH9O | N-methyl-N-phenyl formamide | -18.07 |
3.16 |
5.12 |
3.03 |
4.51 |
13.77 |
11.31 |
11.31 |
C8NH17O | Octanone-1-oxime | -35.70 |
-6.19 |
-1.17 |
-1.53 |
0.90 |
-13.29 |
-10.73 |
-10.73 |
C8NH17O | Octanone-2-oxime | -43.20 |
-2.76 |
0.97 |
0.83 |
6.59 |
-5.45 |
-4.31 |
-4.31 |
C8NH17O | Octanone-3-oxime | -41.30 |
-5.23 |
-0.59 |
-0.80 |
4.38 |
-6.50 |
-7.65 |
-7.65 |
C8NH17O | Octanone-4-oxime | -43.30 |
-0.33 |
3.47 |
3.79 |
10.92 |
-3.32 |
-5.59 |
-5.59 |
C9NH7O | 2(1H)-Quinolinone | -6.09 |
-1.03 |
-3.35 |
-7.11 |
1.76 |
9.00 |
2.62 |
2.62 |
C9NH7O | 3-Phenyl isoxazole | 33.30 |
14.29 |
14.13 |
17.71 |
26.59 |
35.15 |
8.82 |
8.82 |
C9NH7O | 4-Quinolinol | 4.97 |
-1.06 |
-0.05 |
-5.56 |
-1.89 |
2.90 |
-8.11 |
-8.11 |
C9NH7O | 5-Phenyl isoxazole | 38.30 |
6.90 |
8.62 |
12.43 |
22.34 |
30.48 |
3.23 |
3.23 |
C9NH7O | 8-Quinolinol | 1.60 |
1.13 |
2.87 |
-3.20 |
-0.02 |
5.25 |
-6.33 |
-6.33 |
C9NH7O | a-Cyanoacetophenone | 16.80 |
0.33 |
3.63 |
1.71 |
5.89 |
2.51 |
5.43 |
5.43 |
C9NH11O | 2,4,6-Trimethylnitrosobenzene | 25.67 |
-14.17 |
-10.81 |
-19.67 |
-10.30 |
-16.96 |
-15.01 |
-15.01 |
C9NH11O | N,N-Dimethyl benzamide | -20.60 |
1.23 |
3.40 |
2.51 |
3.58 |
15.61 |
11.26 |
11.26 |
C9NH13O | N,N-Dimethyamino-2,4,6-heptatriene-7-al | 5.17 |
0.60 |
3.76 |
4.79 |
-1.95 |
5.44 |
8.61 |
8.61 |
C9NH17O | 2,2,6,6-Tetramethyl-4-piperidinone | -65.40 |
-3.22 |
-10.03 |
-9.28 |
-3.84 |
10.97 |
25.71 |
25.71 |
C10NH9O | 2-Methyl-4-hydroxyquinoline | -5.60 |
-0.65 |
-0.84 |
-4.47 |
-0.39 |
7.37 |
-6.27 |
-6.27 |
C10NH9O | 2-Methyl-8-quinolinol | -9.42 |
2.16 |
3.20 |
-1.59 |
1.86 |
10.08 |
-4.27 |
-4.27 |
C10NH9O | 3-Methyl-5-phenyl isoxazole | 24.50 |
11.32 |
12.13 |
16.99 |
26.77 |
36.34 |
6.52 |
6.52 |
C10NH9O | 4-Methyl-2-hydroxyquinoline | -14.60 |
5.19 |
5.81 |
2.68 |
4.90 |
15.90 |
-0.21 |
-0.21 |
C10NH9O | 5-Methyl-3-phenyl isoxazole | 23.60 |
12.72 |
12.97 |
18.02 |
27.31 |
37.27 |
7.48 |
7.48 |
C10NH9O | beta-Cyanopropiophenone | 7.20 |
1.10 |
4.36 |
3.56 |
8.23 |
2.56 |
9.36 |
9.36 |
C10NH11O | 2,4,6-Trimethylbenzonitrile, N-oxide | 32.70 |
-12.13 |
-14.18 |
-5.45 |
-3.12 |
9.88 |
15.84 |
15.84 |
C10NH13O | 2-(Dimethylamino)-acetophenone | -11.10 |
0.76 |
3.28 |
0.01 |
-3.27 |
9.12 |
6.64 |
6.64 |
C10NH13O | N,N,4-Trimethyl benzamide | -26.90 |
-2.39 |
-0.61 |
-0.71 |
0.48 |
14.20 |
9.77 |
9.77 |
C11NH13O | (E)-3-(Methylamino)-1-phenyl-but-2-enone | -12.80 |
1.92 |
1.64 |
2.03 |
8.44 |
13.15 |
15.69 |
15.69 |
C11NH15O | 1-Propanone, 2-(dimethylamino)-1-phenyl- | -16.70 |
-1.55 |
0.70 |
-2.55 |
-2.26 |
9.98 |
11.83 |
11.83 |
C11NH15O | 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N | 7.40 |
1.66 |
1.26 |
6.80 |
13.77 |
25.47 |
42.95 |
42.95 |
C11NH17O | 1-Adamantanecarboxamide | -76.20 |
4.65 |
0.59 |
-12.32 |
6.91 |
-2.04 |
23.90 |
23.90 |
C11NH23O | N,N-Dimethylnonamide | -89.40 |
-0.50 |
2.34 |
3.67 |
0.92 |
1.11 |
16.27 |
16.27 |
C12NH9O | Phenoxazine | 22.50 |
-1.26 |
-1.67 |
-8.87 |
-2.64 |
10.26 |
-5.87 |
-5.87 |
C12NH17O | 2-(Diethylamino)-1-phenylethanone | -23.00 |
0.94 |
3.86 |
3.04 |
-0.94 |
12.10 |
10.99 |
10.99 |
C13NH9O | 9,10-Dihydro-9-oxoacridine | 8.30 |
4.62 |
2.15 |
-5.74 |
6.17 |
13.89 |
9.35 |
9.35 |
C13NH11O | Benzenamine, N-(phenylmethylene)-, N-oxide | 62.90 |
-1.78 |
0.51 |
3.73 |
6.57 |
21.12 |
23.09 |
23.09 |
C13NH19O | 1-Propanone, 2-(diethylamino)-1-phenyl- | -29.70 |
1.19 |
4.15 |
2.09 |
1.29 |
14.20 |
17.92 |
17.92 |
C13NH21O | N,N-Dimethyl-1-adamantylcarboxamide | -68.40 |
-1.13 |
-5.11 |
-11.47 |
-1.04 |
1.07 |
25.92 |
25.92 |
C14NH21O | 4-Isopropylbenzylidene t-butylamine N-oxide | -12.20 |
1.71 |
1.78 |
7.68 |
14.62 |
27.66 |
52.42 |
52.42 |
N2O | Nitrous oxide | 19.60 |
8.35 |
8.29 |
4.89 |
5.76 |
8.82 |
11.40 |
11.40 |
CN2H4O | Urea | -58.70 |
7.59 |
9.49 |
1.34 |
11.66 |
13.70 |
13.79 |
13.79 |
C2N2H6O | N-Methyl urea | -56.33 |
4.91 |
7.55 |
2.73 |
8.76 |
15.02 |
12.40 |
12.40 |
C4N2H6O | Dimethyl furazan | 25.60 |
3.09 |
8.59 |
20.03 |
29.57 |
43.12 |
-4.66 |
-4.66 |
C4N2H10O | Isopropylurea | -69.26 |
3.21 |
4.06 |
0.97 |
9.02 |
17.16 |
17.85 |
17.85 |
C5N2H8O | 5-Amino-3,4-dimethylisoxazole | 1.24 |
2.80 |
3.18 |
2.47 |
13.28 |
24.42 |
-5.97 |
-5.97 |
C5N2H12O | (1-Methylpropyl) urea | -73.38 |
2.78 |
4.15 |
0.48 |
8.65 |
14.99 |
18.00 |
18.00 |
C5N2H12O | N,N-diethylurea | -65.08 |
0.76 |
1.99 |
1.72 |
5.11 |
17.32 |
19.56 |
19.56 |
C5N2H12O | Tetramethylurea | -49.13 |
-0.13 |
4.34 |
4.70 |
0.92 |
25.29 |
18.38 |
18.38 |
C4N3H5O | 4-Amino-2(1H)-pyrimidinone | -14.20 |
3.75 |
7.79 |
-3.06 |
0.17 |
18.68 |
-6.97 |
-6.97 |
O2 | Oxygen (Singlet) | 22.00 |
3.67 |
19.71 |
-16.68 |
-3.63 |
-21.31 |
-9.87 |
-9.87 |
O2 | Oxygen (Triplet) | 0.00 |
-8.50 |
-16.75 |
-20.71 |
-4.19 |
-27.08 |
-15.36 |
-15.36 |
H2O2 | Hydrogen peroxide | -32.50 |
2.27 |
8.50 |
-4.61 |
-8.30 |
-2.76 |
-5.77 |
-5.77 |
CO2 | Carbon dioxide | -94.05 |
9.53 |
9.24 |
12.50 |
8.98 |
14.19 |
18.94 |
18.94 |
CHO2 | Formate, anion | -106.60 |
-6.26 |
-8.58 |
4.94 |
-4.34 |
-2.87 |
4.95 |
4.95 |
CH2O2 | Formic acid | -90.50 |
0.96 |
2.57 |
-0.76 |
-3.94 |
-6.91 |
-2.11 |
-2.11 |
C2H2O2 | trans Glyoxal | -50.70 |
-1.83 |
4.85 |
-7.10 |
-13.65 |
-8.05 |
-10.73 |
-10.73 |
C2H3O2 | Acetate, anion | -122.50 |
-4.24 |
-7.70 |
8.23 |
2.82 |
7.05 |
12.44 |
12.44 |
C2H4O2 | Acetic acid | -103.30 |
1.10 |
2.17 |
1.92 |
1.26 |
0.27 |
2.14 |
2.14 |
C2H4O2 | Methyl formate | -83.60 |
-0.37 |
-0.83 |
-0.77 |
-3.48 |
-7.50 |
-1.97 |
-1.97 |
C2H6O2 | Dimethyl peroxide | -30.10 |
2.42 |
7.19 |
4.07 |
-4.02 |
4.28 |
1.74 |
1.74 |
C2H6O2 | Ethylene glycol | -93.90 |
-1.33 |
-2.16 |
-3.36 |
-3.75 |
-17.60 |
-11.59 |
-11.59 |
C3O2 | Carbon suboxide | -22.40 |
-0.61 |
-2.49 |
-0.98 |
-1.65 |
7.77 |
-1.13 |
-1.13 |
C3H4O2 | 2-Oxo-propanal | -64.80 |
-2.90 |
2.36 |
-5.32 |
-9.21 |
-2.18 |
-6.02 |
-6.02 |
C3H4O2 | 2-Propenoic acid | -79.00 |
3.27 |
4.69 |
2.50 |
3.62 |
2.24 |
2.81 |
2.81 |
C3H4O2 | beta-Propiolactone | -67.61 |
6.83 |
1.63 |
7.14 |
5.31 |
13.35 |
-1.31 |
-1.31 |
C3H6O2 | 1,3-Dioxalane | -72.10 |
-6.36 |
-10.90 |
-10.19 |
-10.44 |
-21.79 |
-20.95 |
-20.95 |
C3H6O2 | Ethyl formate | -95.20 |
3.06 |
2.61 |
4.17 |
2.77 |
-1.87 |
5.00 |
5.00 |
C3H6O2 | Methyl acetate | -97.90 |
1.17 |
0.57 |
3.57 |
3.74 |
1.43 |
4.19 |
4.19 |
C3H6O2 | Propionic acid | -108.40 |
1.68 |
3.25 |
1.99 |
2.02 |
-0.70 |
2.69 |
2.69 |
C3H8O2 | 1,3-Propanediol | -97.61 |
-0.29 |
-0.11 |
-1.08 |
-2.83 |
-16.60 |
-12.63 |
-12.63 |
C3H8O2 | 2-Methoxyethanol | -90.07 |
1.25 |
0.27 |
1.35 |
-1.16 |
-13.46 |
-9.72 |
-9.72 |
C3H8O2 | Dimethoxymethane | -83.21 |
-4.25 |
-8.51 |
-5.35 |
-7.03 |
-20.11 |
-11.22 |
-11.22 |
C3H8O2 | Propylene glycol | -102.70 |
-0.23 |
-0.41 |
-1.38 |
-1.02 |
-11.44 |
-4.92 |
-4.92 |
C4H6O2 | 2-Butenoic acid | -88.07 |
1.37 |
2.06 |
2.34 |
2.50 |
1.27 |
2.13 |
2.13 |
C4H6O2 | 2-Methyl-2-propenic acid | -87.79 |
3.41 |
5.07 |
2.66 |
4.73 |
4.46 |
6.38 |
6.38 |
C4H6O2 | Diacetyl | -78.20 |
-4.64 |
-0.78 |
-4.03 |
-5.25 |
3.27 |
-0.62 |
-0.62 |
C4H6O2 | gamma Butyrolactone | -87.00 |
-1.38 |
-4.32 |
-2.98 |
-4.53 |
-4.47 |
-7.00 |
-7.00 |
C4H6O2 | Methyl 2-propenoate | -79.59 |
9.21 |
9.12 |
10.19 |
12.14 |
9.48 |
10.96 |
10.96 |
C4H8O2 | 1,1 Dimethoxy ethene | -67.10 |
3.21 |
-0.18 |
1.73 |
-1.04 |
0.10 |
-3.91 |
-3.91 |
C4H8O2 | 1,3 Dioxan | -80.88 |
-5.74 |
-10.54 |
-7.98 |
-6.98 |
-21.08 |
-13.47 |
-13.47 |
C4H8O2 | 1,4-Dioxane | -75.50 |
-6.57 |
-10.14 |
-7.65 |
-7.70 |
-19.56 |
-13.79 |
-13.79 |
C4H8O2 | Ethyl acetate | -106.46 |
2.04 |
1.92 |
6.30 |
7.50 |
4.18 |
7.44 |
7.44 |
C4H10O2 | 1,2-Dimethoxyethane | -81.93 |
-2.85 |
-5.11 |
-1.51 |
-5.28 |
-17.60 |
-11.49 |
-11.49 |
C4H10O2 | 1,4 Butandiol | -101.80 |
-2.05 |
-2.05 |
-2.38 |
-4.42 |
-19.80 |
-13.47 |
-13.47 |
C4H10O2 | Diethyl peroxide | -46.10 |
2.72 |
7.88 |
6.14 |
0.68 |
7.28 |
7.81 |
7.81 |
C4H10O2 | Dimethyl acetal | -93.10 |
0.58 |
-2.96 |
0.85 |
-0.96 |
-9.53 |
-1.85 |
-1.85 |
C5H8O2 | Acetylacetone | -91.90 |
-4.01 |
-3.08 |
0.70 |
0.55 |
6.28 |
7.57 |
7.57 |
C5H10O2 | Ethyl propionate | -111.50 |
2.63 |
3.08 |
6.36 |
8.29 |
3.19 |
7.98 |
7.98 |
C5H10O2 | Isopropyl acetate | -115.10 |
1.91 |
1.25 |
7.18 |
10.83 |
8.77 |
14.65 |
14.65 |
C5H12O2 | 1,5 Pentandiol | -105.60 |
-3.17 |
-3.03 |
-3.45 |
-5.91 |
-22.73 |
-14.29 |
-14.29 |
C6H4O2 | p-Benzoquinone | -29.30 |
0.93 |
1.65 |
-3.72 |
-2.33 |
4.13 |
-3.65 |
-3.65 |
C6H6O2 | 1,2-Benzenediol | -65.68 |
5.18 |
7.42 |
0.30 |
2.36 |
2.75 |
-7.07 |
-7.07 |
C6H6O2 | Hydroquinone | -66.20 |
1.00 |
2.49 |
-1.73 |
0.13 |
0.45 |
-7.83 |
-7.83 |
C6H6O2 | Resorcinol | -68.04 |
-0.37 |
-0.28 |
-1.78 |
0.69 |
1.15 |
-7.01 |
-7.01 |
C6H8O2 | 1,3-Cyclohexanedione | -80.21 |
-9.64 |
-10.17 |
-8.55 |
-7.42 |
-6.42 |
-3.44 |
-3.44 |
C6H8O2 | 1,4-Cyclohexanedione | -79.49 |
-9.48 |
-9.33 |
-9.23 |
-8.50 |
-7.24 |
-5.14 |
-5.14 |
C6H10O2 | 2,4-Hexanedione | -105.10 |
4.89 |
6.93 |
9.10 |
9.20 |
13.37 |
16.46 |
16.46 |
C6H10O2 | 2-Oxepanone | -94.70 |
0.49 |
-0.55 |
0.21 |
1.64 |
-4.18 |
0.30 |
0.30 |
C6H10O2 | 3-Methyl-2,4-pentandione | -102.50 |
2.22 |
4.63 |
5.61 |
7.52 |
13.45 |
18.48 |
18.48 |
C6H10O2 | Ethyl-(E)-2-butenoate | -89.80 |
0.62 |
0.37 |
5.09 |
6.74 |
3.36 |
6.00 |
6.00 |
C6H12O2 | 1,1-Dimethoxy-2-butene | -72.40 |
-4.72 |
-7.39 |
-3.21 |
-4.76 |
-13.23 |
-7.12 |
-7.12 |
C6H12O2 | 4-Hydroxy-4-methylpentan-2-one | -116.20 |
-2.24 |
-1.59 |
1.28 |
6.92 |
6.65 |
19.90 |
19.90 |
C6H12O2 | 5,5-Dimethyl-1,3-dioxane | -100.67 |
1.56 |
-3.22 |
-3.33 |
1.43 |
-9.37 |
6.96 |
6.96 |
C6H12O2 | cis-2,4-Dimethyl-1,3-dioxane | -102.30 |
-1.52 |
-5.07 |
-0.97 |
4.92 |
-6.37 |
1.54 |
1.54 |
C6H12O2 | Ethyl butanoate | -115.90 |
1.76 |
2.11 |
5.58 |
7.21 |
0.67 |
7.77 |
7.77 |
C6H12O2 | Hexanoic acid | -122.50 |
0.38 |
2.09 |
0.94 |
-0.17 |
-7.20 |
2.74 |
2.74 |
C6H12O2 | Methyl 2-methylbutanoate | -117.70 |
6.40 |
6.59 |
7.83 |
9.45 |
4.87 |
13.73 |
13.73 |
C6H12O2 | Methyl 2,2-dimethyl-propanoate | -118.16 |
5.68 |
5.75 |
4.57 |
10.69 |
9.37 |
21.87 |
21.87 |
C6H12O2 | Methyl 3-methylbutanoate | -119.00 |
6.69 |
5.91 |
8.18 |
9.95 |
5.10 |
15.00 |
15.00 |
C6H12O2 | Methyl pentanoate | -112.70 |
1.27 |
1.22 |
3.24 |
3.42 |
-3.55 |
5.15 |
5.15 |
C6H12O2 | t-Butyl acetate | -123.40 |
2.07 |
0.37 |
6.83 |
15.22 |
16.28 |
26.84 |
26.84 |
C6H12O2 | trans 4,5-Dimethyl-1,3-dioxane | -98.20 |
-2.47 |
-6.82 |
-4.05 |
-0.32 |
-12.64 |
0.22 |
0.22 |
C6H14O2 | 1,1-Diethoxy ethane | -108.41 |
-4.28 |
-7.68 |
-0.23 |
2.49 |
-9.22 |
2.71 |
2.71 |
C6H14O2 | 1,1-Dimethoxy-butane | -101.70 |
-0.88 |
-3.95 |
-0.40 |
-2.44 |
-13.96 |
-1.81 |
-1.81 |
C6H14O2 | 1,2-Diethoxy ethane | -97.57 |
-1.14 |
-2.43 |
3.17 |
1.34 |
-13.14 |
-6.57 |
-6.57 |
C6H14O2 | 1,6-Hexanediol | -109.80 |
-4.24 |
-4.09 |
-4.36 |
-7.24 |
-25.51 |
-14.90 |
-14.90 |
C6H14O2 | 2,3-Dimethyl-2,3-butanediol | -129.20 |
0.85 |
0.80 |
-0.34 |
10.44 |
8.26 |
30.00 |
30.00 |
C7H6O2 | 3-(2-Furanyl)-2-propenal | -25.30 |
3.49 |
3.50 |
1.88 |
2.12 |
12.41 |
-2.52 |
-2.52 |
C7H6O2 | Benzoic acid | -70.10 |
4.03 |
5.38 |
1.85 |
3.84 |
2.04 |
4.25 |
4.25 |
C7H6O2 | Phenyl formate | -51.55 |
5.61 |
5.97 |
2.91 |
0.22 |
4.26 |
1.46 |
1.46 |
C7H6O2 | Tropolone | -37.20 |
5.89 |
6.31 |
3.89 |
7.27 |
8.34 |
-2.93 |
-2.93 |
C7H8O2 | 3-Methyl-1,2-benzenediol | -71.53 |
2.41 |
4.33 |
-2.48 |
-0.94 |
2.52 |
-5.72 |
-5.72 |
C7H8O2 | 4-Methyl 1,2-Benzenediol | -71.32 |
1.33 |
3.16 |
-3.36 |
-1.25 |
0.85 |
-9.06 |
-9.06 |
C7H10O2 | Ethyl 2-methylene-3-butenoate | -69.20 |
6.77 |
7.70 |
9.37 |
14.82 |
11.27 |
11.56 |
11.56 |
C7H10O2 | Ethyl 2-pentynoate | -59.80 |
12.83 |
10.87 |
8.34 |
9.69 |
9.31 |
3.58 |
3.58 |
C7H10O2 | Ethyl 3-pentynoate | -56.80 |
4.40 |
2.69 |
1.41 |
3.58 |
1.09 |
-1.45 |
-1.45 |
C7H10O2 | Ethyl 4-pentynoate | -55.70 |
7.05 |
4.88 |
1.71 |
6.59 |
2.65 |
8.63 |
8.63 |
C7H12O2 | 3,5-Heptanedione | -104.90 |
0.79 |
3.57 |
4.31 |
5.07 |
7.30 |
11.41 |
11.41 |
C7H12O2 | 3-Ethyl-2,4-pentanedione | -105.10 |
-0.48 |
2.01 |
3.45 |
5.20 |
9.78 |
17.34 |
17.34 |
C7H12O2 | 5-Methyl-2,4-hexanedione | -108.20 |
2.46 |
4.87 |
6.28 |
8.01 |
12.41 |
17.26 |
17.26 |
C7H12O2 | Butyl 2-propenoate | -89.70 |
1.59 |
2.10 |
4.45 |
6.80 |
0.21 |
6.33 |
6.33 |
C7H12O2 | Ethyl (Z)-2-pentenoate | -94.30 |
0.54 |
0.46 |
4.97 |
6.57 |
1.65 |
5.87 |
5.87 |
C7H12O2 | Ethyl (Z)-3-pentenoate | -92.60 |
-2.63 |
-2.59 |
3.16 |
4.08 |
-1.03 |
3.04 |
3.04 |
C7H12O2 | Ethyl 4-pentenoate | -92.10 |
1.14 |
1.07 |
6.07 |
8.96 |
1.73 |
9.31 |
9.31 |
C7H12O2 | Ethyl trans-2-pentenoate | -94.20 |
0.44 |
0.36 |
4.87 |
6.47 |
1.55 |
5.77 |
5.77 |
C7H12O2 | Heptanolactone | -98.30 |
3.60 |
-0.92 |
3.58 |
1.07 |
-4.53 |
5.93 |
5.93 |
C7H12O2 | Isopropyl 2-butenoate | -98.20 |
0.38 |
-0.31 |
5.60 |
9.77 |
7.81 |
12.81 |
12.81 |
C7H12O2 | Propyl (E)-2-butenoate | -94.40 |
0.10 |
-0.01 |
4.63 |
6.10 |
1.19 |
5.86 |
5.86 |
C7H14O2 | (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane | -106.80 |
-4.94 |
-8.23 |
-3.49 |
4.40 |
-5.82 |
3.36 |
3.36 |
C7H14O2 | 1,1-Dimethoxycyclopentane | -95.00 |
-4.58 |
-9.28 |
-6.77 |
-6.55 |
-13.94 |
-2.34 |
-2.34 |
C7H14O2 | 1,1-Dimethylpropyl acetate | -128.80 |
3.39 |
2.05 |
9.71 |
16.63 |
16.77 |
31.43 |
31.43 |
C7H14O2 | Ethyl 2-methylbutanoate | -123.35 |
3.71 |
4.13 |
6.79 |
9.82 |
4.64 |
14.86 |
14.86 |
C7H14O2 | Ethyl 3-methylbutanoate | -126.00 |
5.29 |
4.78 |
8.50 |
11.57 |
6.22 |
17.56 |
17.56 |
C7H14O2 | Ethyl pentanoate | -121.20 |
2.07 |
2.51 |
5.92 |
7.13 |
-0.85 |
8.36 |
8.36 |
C7H14O2 | Methyl 3,3-dimethylbutanoate | -122.30 |
3.77 |
1.69 |
3.86 |
8.62 |
6.15 |
22.62 |
22.62 |
C7H14O2 | Methyl hexanoate | -118.00 |
1.41 |
1.51 |
3.54 |
3.29 |
-5.11 |
5.73 |
5.73 |
C7H16O2 | 1,3-Diethoxypropane | -104.30 |
0.33 |
-0.97 |
5.04 |
2.67 |
-13.34 |
-3.95 |
-3.95 |
C7H16O2 | 1,7-Heptanediol | -114.10 |
-4.94 |
-4.71 |
-5.00 |
-8.32 |
-28.02 |
-15.28 |
-15.28 |
C8H8O2 | m-Methylbenzoic acid | -78.37 |
2.60 |
3.90 |
0.81 |
2.75 |
2.69 |
4.94 |
4.94 |
C8H8O2 | Methyl benzoate | -66.84 |
6.12 |
6.11 |
5.81 |
8.83 |
5.53 |
8.71 |
8.71 |
C8H8O2 | o-Methylbenzoic acid | -76.63 |
1.50 |
2.26 |
0.16 |
4.43 |
2.88 |
3.25 |
3.25 |
C8H8O2 | p-Methylbenzoic acid | -78.97 |
2.51 |
3.22 |
1.00 |
3.11 |
3.02 |
5.32 |
5.32 |
C9H10O2 | 1,3-Dioxolane-2-phenyl | -49.07 |
-6.61 |
-9.78 |
-10.06 |
-4.74 |
-13.89 |
-12.25 |
-12.25 |
C9H10O2 | 2,3-Dimethylbenzoic acid | -82.65 |
-0.63 |
-0.07 |
-2.07 |
0.28 |
3.64 |
5.24 |
5.24 |
C9H10O2 | 2,4-Dimethylbenzoic acid | -84.85 |
-1.55 |
-1.69 |
-1.14 |
2.52 |
2.60 |
8.95 |
8.95 |
C9H10O2 | 2,5-Dimethylbenzoic acid | -83.91 |
-1.43 |
-0.57 |
-1.61 |
1.81 |
1.88 |
8.09 |
8.09 |
C9H10O2 | 2,6-Dimethylbenzoic acid | -81.64 |
-2.72 |
-2.52 |
-3.59 |
-0.08 |
2.36 |
3.39 |
3.39 |
C9H10O2 | 2-Ethylbenzoic acid | -81.43 |
2.04 |
3.57 |
1.33 |
3.19 |
3.19 |
3.93 |
3.93 |
C9H10O2 | 3,4-Dimethylbenzoic acid | -86.62 |
1.37 |
2.65 |
-0.30 |
2.15 |
3.67 |
7.89 |
7.89 |
C9H10O2 | 3,5-Dimethylbenzoic acid | -87.12 |
1.57 |
2.62 |
0.22 |
2.15 |
3.85 |
6.19 |
6.19 |
C9H10O2 | 3-Ethylbenzoic acid | -82.89 |
2.27 |
4.22 |
0.77 |
2.58 |
1.42 |
2.62 |
2.62 |
C9H10O2 | 4-Ethylbenzoic acid | -84.99 |
3.81 |
5.33 |
2.57 |
4.52 |
3.30 |
6.49 |
6.49 |
C9H10O2 | Methyl 4-methylbenzoate | -74.71 |
3.70 |
3.06 |
4.00 |
7.12 |
5.54 |
8.78 |
8.78 |
C10H8O2 | 1,2-Naphthalenediol | -47.92 |
1.83 |
2.95 |
-3.93 |
0.31 |
1.14 |
-6.88 |
-6.88 |
C10H8O2 | 1,3-Naphthalenediol | -50.48 |
-1.03 |
-1.57 |
-4.05 |
1.75 |
2.77 |
-6.08 |
-6.08 |
C10H8O2 | 1,4-Naphthalenediol | -47.08 |
-1.06 |
0.33 |
-4.88 |
1.19 |
1.25 |
-6.91 |
-6.91 |
C10H8O2 | 2,3-Naphthalenediol | -46.08 |
1.74 |
2.82 |
-4.95 |
-0.36 |
1.37 |
-9.73 |
-9.73 |
C10H10O2 | 1-Phenyl-1,3-butanedione | -58.34 |
-1.37 |
0.76 |
0.52 |
2.29 |
7.59 |
6.98 |
6.98 |
C10H12O2 | 2,3,4-Trimethylbenzoic acid | -90.18 |
-1.33 |
-1.01 |
-1.31 |
1.90 |
5.23 |
9.32 |
9.32 |
C10H12O2 | 2,3,5-Trimethylbenzoic acid | -91.35 |
-2.08 |
-0.82 |
-2.93 |
-0.32 |
3.24 |
6.38 |
6.38 |
C10H12O2 | 2,3,6-Trimethylbenzoic acid | -88.72 |
-3.93 |
-3.22 |
-4.66 |
-0.73 |
3.13 |
6.69 |
6.69 |
C10H12O2 | 2,4,5-Trimethylbenzoic acid | -92.30 |
-2.60 |
-1.95 |
-2.54 |
1.39 |
3.06 |
6.11 |
6.11 |
C10H12O2 | 2,4,6-Trimethylbenzoic acid | -89.44 |
-5.54 |
-6.43 |
-5.77 |
-1.72 |
2.43 |
3.69 |
3.69 |
C10H12O2 | 2-Isopropyl benzoic acid | -85.85 |
1.13 |
2.55 |
0.00 |
3.13 |
3.32 |
8.29 |
8.29 |
C10H12O2 | 2-Methyl-2-phenyl-1,3-dioxolane | -62.60 |
-2.95 |
-5.04 |
-5.38 |
3.68 |
-1.17 |
0.30 |
0.30 |
C10H12O2 | 3,4,5-Trimethylbenzoic acid | -93.16 |
-0.26 |
1.46 |
-1.57 |
1.10 |
3.97 |
10.97 |
10.97 |
C10H12O2 | 3-Isopropyl benzoic acid | -89.75 |
3.77 |
5.68 |
1.65 |
4.83 |
4.38 |
8.97 |
8.97 |
C10H12O2 | 4-Isopropyl benzoic acid | -91.47 |
5.11 |
6.76 |
3.15 |
6.34 |
5.98 |
10.58 |
10.58 |
C10H14O2 | 2-Isopropyl-6-methyl-pyrocatechol | -90.61 |
-1.40 |
0.65 |
-4.90 |
-0.68 |
1.50 |
0.86 |
0.86 |
C10H18O2 | Cyclohexyl butanoate | -130.40 |
2.42 |
0.89 |
4.00 |
9.14 |
-3.13 |
11.23 |
11.23 |
C10H20O2 | Ethyl octanoate | -136.20 |
1.69 |
2.51 |
5.93 |
5.84 |
-6.42 |
9.20 |
9.20 |
C10H22O2 | 1,10-Decanediol | -125.00 |
-9.43 |
-8.92 |
-9.12 |
-13.76 |
-37.75 |
-18.58 |
-18.58 |
C11H8O2 | 1-Naphthoic acid | -53.33 |
5.56 |
5.49 |
3.85 |
7.66 |
6.07 |
11.43 |
11.43 |
C11H8O2 | Isonaphthoic acid | -55.56 |
6.23 |
6.87 |
2.26 |
6.55 |
6.12 |
6.92 |
6.92 |
C11H14O2 | 2,3,4,5-Tetramethylbenzoic acid | -95.29 |
-4.68 |
-4.22 |
-5.90 |
-3.46 |
2.64 |
10.82 |
10.82 |
C11H14O2 | 2,3,4,6-Tetramethylbenzoic acid | -95.15 |
-5.79 |
-5.79 |
-7.07 |
-3.35 |
4.36 |
10.80 |
10.80 |
C11H14O2 | 2,3,5,6-Tetramethylbenzoic acid | -95.63 |
-3.87 |
-3.65 |
-5.28 |
-3.00 |
6.52 |
12.51 |
12.51 |
C11H14O2 | p-tert-Butyl benzoic acid | -95.24 |
4.13 |
5.50 |
0.59 |
5.53 |
8.43 |
23.56 |
23.56 |
C11H20O2 | Oxacyclododecan-2-one | -123.60 |
-3.96 |
-4.53 |
4.91 |
0.95 |
-14.05 |
11.73 |
11.73 |
C11H22O2 | Ethyl nonanoate | -141.10 |
1.50 |
2.41 |
5.84 |
5.31 |
-8.38 |
9.37 |
9.37 |
C11H24O2 | 1,1-Dibutoxypropane | -132.10 |
-0.52 |
-2.00 |
4.07 |
2.51 |
-15.87 |
3.52 |
3.52 |
C12H16O2 | 5,5-Dimethyl-2-phenyl-1,3-dioxane | -74.40 |
1.22 |
-1.12 |
-2.92 |
6.54 |
-1.34 |
12.40 |
12.40 |
C12H16O2 | Pentamethylbenzoic acid | -101.10 |
-5.26 |
-4.86 |
-7.52 |
-4.49 |
4.50 |
18.24 |
18.24 |
C12H22O2 | 2,2,6,6-Tetramethyl-3,5-heptanedione | -126.30 |
-6.07 |
-4.19 |
-5.79 |
2.20 |
10.41 |
36.34 |
36.34 |
C12H24O2 | Ethyl decanoate | -146.30 |
1.59 |
2.61 |
6.05 |
5.07 |
-10.04 |
9.85 |
9.85 |
C13H8O2 | Xanthone | -23.50 |
2.96 |
3.16 |
-0.88 |
7.32 |
16.54 |
1.12 |
1.12 |
C13H10O2 | Phenyl benzoate | -34.00 |
5.22 |
6.95 |
4.96 |
12.33 |
14.16 |
6.95 |
6.95 |
C14H8O2 | 9,10-Anthroquinone | -18.10 |
4.90 |
7.19 |
-3.01 |
4.75 |
11.89 |
7.39 |
7.39 |
C14H8O2 | 9,10-Phenanthroquinone | -11.10 |
4.13 |
7.25 |
-5.65 |
-0.80 |
9.95 |
0.35 |
0.35 |
NO2 | Nitrogen dioxide, cation | 233.00 |
-21.16 |
-26.66 |
-16.05 |
-24.65 |
-11.92 |
7.60 |
7.60 |
NO2 | Nitrogen dioxide | 7.91 |
-13.38 |
-17.46 |
-19.66 |
-9.80 |
-24.53 |
-14.01 |
-14.01 |
NHO2 | Nitrous acid, trans | -18.80 |
-4.81 |
0.42 |
-10.13 |
3.89 |
-20.65 |
-21.89 |
-21.89 |
CNH3O2 | Methyl nitrite | -15.80 |
-3.39 |
-0.71 |
-6.07 |
6.64 |
-16.07 |
-20.91 |
-20.91 |
CNH3O2 | Nitromethane | -17.90 |
0.71 |
1.59 |
5.48 |
1.91 |
7.91 |
21.17 |
21.17 |
C2NH5O2 | Ethyl nitrite | -25.90 |
-1.25 |
1.32 |
-3.32 |
10.87 |
-12.90 |
-16.12 |
-16.12 |
C2NH5O2 | Glycine | -93.70 |
0.46 |
0.48 |
-2.40 |
-2.32 |
-7.90 |
-2.03 |
-2.03 |
C2NH5O2 | Methyl carbamate | -101.60 |
9.33 |
9.39 |
6.33 |
14.00 |
10.31 |
14.26 |
14.26 |
C2NH5O2 | Nitroethane | -23.50 |
0.86 |
2.09 |
4.50 |
2.59 |
6.62 |
21.35 |
21.35 |
C3NH7O2 | Alanine | -99.12 |
0.07 |
-0.24 |
-4.40 |
-2.02 |
-5.92 |
0.41 |
0.41 |
C3NH7O2 | beta-Alanine | -101.00 |
3.36 |
3.58 |
1.80 |
1.76 |
-3.94 |
1.92 |
1.92 |
C3NH7O2 | Isopropylnitrite | -31.90 |
-3.28 |
-0.88 |
-4.20 |
12.33 |
-10.58 |
-12.86 |
-12.86 |
C3NH7O2 | N-Methylglycine | -87.77 |
-3.46 |
-2.95 |
-4.67 |
-8.68 |
-8.73 |
-6.29 |
-6.29 |
C3NH7O2 | Propyl nitrite | -28.40 |
-3.19 |
-0.27 |
-4.41 |
9.56 |
-16.24 |
-18.60 |
-18.60 |
C3NH7O2 | Urethane | -106.70 |
6.60 |
7.05 |
5.60 |
14.24 |
9.63 |
14.09 |
14.09 |
C4NH5O2 | Methyl cyanoacetate | -58.15 |
-0.72 |
-0.08 |
2.57 |
5.03 |
-2.87 |
1.03 |
1.03 |
C4NH5O2 | Succinimide | -89.75 |
-1.34 |
-2.05 |
-3.43 |
1.84 |
12.28 |
2.00 |
2.00 |
C4NH9O2 | 2-Nitrobutane | -39.10 |
4.77 |
5.16 |
7.03 |
7.12 |
10.81 |
28.90 |
28.90 |
C4NH9O2 | 2-Nitroisobutane | -42.20 |
6.52 |
6.15 |
5.80 |
9.84 |
18.06 |
38.50 |
38.50 |
C4NH9O2 | 4-Aminobutanoic acid | -105.00 |
2.65 |
2.87 |
1.18 |
0.58 |
-6.70 |
1.58 |
1.58 |
C4NH9O2 | Isobutyl nitrite | -36.10 |
-1.53 |
0.84 |
-3.90 |
11.15 |
-13.51 |
-11.54 |
-11.54 |
C4NH9O2 | n-Butyl nitrite | -34.80 |
-2.30 |
0.43 |
-4.44 |
9.07 |
-17.68 |
-16.83 |
-16.83 |
C4NH9O2 | Sec-butyl nitrite | -36.50 |
-3.38 |
-0.68 |
-3.97 |
12.18 |
-12.24 |
-11.75 |
-11.75 |
C4NH9O2 | t-Butyl nitrite | -41.00 |
-2.03 |
-0.79 |
-5.24 |
15.77 |
-4.91 |
-1.57 |
-1.57 |
C4NH11O2 | Diethanolamine | -94.91 |
1.33 |
-0.68 |
-0.21 |
-5.03 |
-16.21 |
-8.47 |
-8.47 |
C5NH5O2 | N-Methylmaleimide | -61.19 |
10.40 |
9.43 |
6.75 |
8.94 |
32.25 |
10.03 |
10.03 |
C5NH7O2 | Glutarimide | -94.07 |
-5.63 |
-6.84 |
-7.29 |
-0.47 |
3.94 |
1.98 |
1.98 |
C5NH7O2 | N-Methylsuccinimide | -93.10 |
1.67 |
1.33 |
2.05 |
4.91 |
20.76 |
7.00 |
7.00 |
C5NH9O2 | Proline | -87.52 |
-4.65 |
-8.24 |
-10.16 |
-12.25 |
-10.53 |
-13.49 |
-13.49 |
C5NH11O2 | 5-Aminovaleric acid | -109.98 |
2.03 |
2.39 |
0.84 |
-0.09 |
-8.81 |
1.60 |
1.60 |
C5NH11O2 | N,N-Dimethylglycine methyl ester | -88.53 |
1.28 |
-0.02 |
2.42 |
-1.85 |
3.76 |
6.64 |
6.64 |
C5NH11O2 | tert-Pentyl nitrite | -45.80 |
-1.20 |
0.60 |
-3.82 |
17.14 |
-5.32 |
1.62 |
1.62 |
C5NH11O2 | Valine | -108.20 |
-0.10 |
-0.62 |
-5.50 |
-0.59 |
-6.17 |
7.11 |
7.11 |
C5NH13O2 | 1,1-Dimethoxy-trimethylamine | -85.00 |
-3.05 |
-4.51 |
-0.90 |
-5.16 |
-1.35 |
0.51 |
0.51 |
C6NH5O2 | Niacin | -52.94 |
-3.65 |
-1.32 |
-7.64 |
-6.05 |
-4.80 |
-5.89 |
-5.89 |
C6NH5O2 | Nitrobenzene | 15.40 |
2.78 |
3.11 |
2.84 |
-0.97 |
9.78 |
22.09 |
22.09 |
C6NH9O2 | Ethyl 2-cyanopropionate | -74.60 |
1.40 |
2.52 |
5.62 |
11.38 |
3.30 |
9.93 |
9.93 |
C6NH13O2 | Ethyl N,N-dimethylglycinate | -97.30 |
1.82 |
0.58 |
4.52 |
1.67 |
6.60 |
10.88 |
10.88 |
C6NH13O2 | Hexanoic acid, 6-amino- | -115.30 |
0.40 |
0.43 |
-0.24 |
-1.52 |
-12.11 |
2.40 |
2.40 |
C6NH13O2 | Isoleucine | -110.00 |
-2.28 |
-2.70 |
-5.72 |
-3.29 |
-9.41 |
6.76 |
6.76 |
C6NH13O2 | Leucine | -113.10 |
-0.76 |
-1.14 |
-5.04 |
-2.86 |
-8.85 |
6.36 |
6.36 |
C6NH13O2 | Methyl N,N-dimethylalaninate | -94.30 |
0.09 |
-1.44 |
0.69 |
-0.90 |
5.78 |
12.63 |
12.63 |
C6NH15O2 | N,N-Dimethylacetamide dimethyl acetal | -92.50 |
-3.79 |
-5.59 |
-2.79 |
-1.67 |
7.25 |
14.05 |
14.05 |
C7NH7O2 | m-Aminobenzoic acid | -69.15 |
2.27 |
3.33 |
-5.31 |
5.11 |
0.77 |
8.38 |
8.38 |
C7NH7O2 | o-Aminobenzoic acid | -70.80 |
-0.34 |
0.20 |
-5.00 |
6.48 |
0.31 |
4.80 |
4.80 |
C7NH7O2 | p-Aminobenzoic acid | -70.24 |
-0.23 |
0.02 |
-7.21 |
4.45 |
-0.63 |
7.02 |
7.02 |
C7NH7O2 | p-Nitrotoluene | 7.38 |
0.17 |
-0.19 |
0.99 |
-2.80 |
9.75 |
22.33 |
22.33 |
C7NH7O2 | Phenylnitromethane | 7.34 |
7.07 |
6.60 |
5.59 |
9.10 |
12.23 |
21.62 |
21.62 |
C7NH15O2 | Methyl N,N-,a,a-tetramethylglycinate | -108.10 |
10.25 |
8.87 |
8.63 |
11.88 |
20.85 |
35.04 |
35.04 |
C8NH9O2 | 2,6-Dimethylnitrobenzene | 2.10 |
-1.62 |
-3.07 |
2.87 |
2.51 |
11.26 |
33.62 |
33.62 |
C8NH9O2 | 2-Amino-2-phenylacetic acid | -67.00 |
2.15 |
1.60 |
-2.72 |
0.12 |
-2.60 |
3.17 |
3.17 |
C8NH9O2 | 2-Nitro-m-xylene | 2.10 |
-2.30 |
-3.46 |
-0.73 |
-1.94 |
10.90 |
22.59 |
22.59 |
C8NH9O2 | N-Phenylglycine | -64.20 |
-1.36 |
-1.84 |
-4.12 |
-4.57 |
-3.11 |
1.54 |
1.54 |
C8NH17O2 | 8-Aminocaprylic acid | -125.00 |
1.78 |
2.36 |
0.90 |
-1.34 |
-14.41 |
2.50 |
2.50 |
C9NH7O2 | 2-Methyl-1H-isoindole-1,3(2H)-dione | -55.90 |
12.33 |
10.97 |
6.69 |
10.30 |
34.72 |
9.92 |
9.92 |
C9NH11O2 | Nitromesitylene | -6.41 |
-4.44 |
-6.53 |
-1.94 |
-3.04 |
11.50 |
23.63 |
23.63 |
C9NH11O2 | Phenylalanine | -69.30 |
-2.75 |
-3.11 |
-6.40 |
-3.61 |
-8.11 |
0.41 |
0.41 |
C9NH16O2 | 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy | -51.50 |
-15.21 |
-21.51 |
-21.89 |
-5.04 |
6.42 |
23.62 |
23.62 |
C9NH17O2 | 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone | -71.20 |
-10.34 |
-13.99 |
-11.90 |
0.85 |
13.55 |
30.47 |
30.47 |
C9NH18O2 | 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy | -69.60 |
-8.71 |
-15.45 |
-15.54 |
1.28 |
4.83 |
27.41 |
27.41 |
C9NH19O2 | 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol | -82.50 |
-9.67 |
-13.81 |
-11.96 |
1.23 |
5.91 |
28.20 |
28.20 |
C10NH7O2 | 1-Nitroso-2-naphthalenol | 8.60 |
0.86 |
4.51 |
-6.74 |
3.05 |
-4.79 |
-9.05 |
-9.05 |
C10NH7O2 | 1-Nitroso-4-naphthalenol | 17.80 |
-5.19 |
-0.35 |
-15.45 |
-4.22 |
-12.19 |
-18.81 |
-18.81 |
C10NH7O2 | 2-Nitroso-1-naphthalenol | 8.90 |
-0.25 |
4.06 |
-7.15 |
2.62 |
-5.59 |
-9.97 |
-9.97 |
C10NH13O2 | N,N-Dimethyl 4-methoxybenzamide | -53.70 |
-6.25 |
-5.22 |
-3.00 |
-1.56 |
10.37 |
4.69 |
4.69 |
C10NH15O2 | 1-Nitroadamantane | -45.70 |
9.03 |
3.28 |
-5.73 |
7.78 |
6.80 |
41.07 |
41.07 |
C10NH15O2 | 2-Nitroadamantane | -43.00 |
7.84 |
2.30 |
-4.72 |
6.93 |
2.48 |
39.17 |
39.17 |
C13NH11O2 | Phenol, 2-[(phenylimino)methyl]-, N-oxide | 12.90 |
-1.67 |
2.49 |
5.31 |
8.82 |
23.89 |
25.23 |
25.23 |
C14NH13O2 | Benzenamine, N-[(4-methoxyphenyl)methylene]-, N | 26.20 |
-4.45 |
-4.77 |
1.43 |
4.16 |
15.97 |
19.59 |
19.59 |
C15NH17O2 | N-(3-Phenoxy-2-hydroxypropyl)aniline | -44.10 |
5.51 |
4.99 |
7.30 |
11.44 |
6.66 |
16.47 |
16.47 |
C2N2H4O2 | Oxalamide | -92.52 |
5.34 |
10.07 |
-2.60 |
14.08 |
10.49 |
19.22 |
19.22 |
C2N2H6O2 | N-Nitrodimethylamine | -3.20 |
-2.63 |
-4.58 |
6.74 |
4.40 |
24.82 |
25.47 |
25.47 |
C3N2H6O2 | Acetyl-urea | -105.60 |
4.62 |
6.76 |
3.76 |
15.59 |
24.65 |
23.64 |
23.64 |
C3N2H6O2 | Propanediamide | -99.52 |
0.06 |
2.48 |
-3.92 |
12.75 |
8.28 |
17.96 |
17.96 |
C4N2H4O2 | Pyrazine-1,4-dioxide | 36.30 |
-3.56 |
-3.29 |
3.67 |
3.04 |
25.46 |
35.40 |
35.40 |
C4N2H4O2 | Uracil | -72.43 |
-1.75 |
-3.16 |
-7.51 |
4.70 |
18.47 |
7.62 |
7.62 |
C5N2H6O2 | Thymine | -78.56 |
-3.95 |
-4.37 |
-10.46 |
2.12 |
17.32 |
5.88 |
5.88 |
C6N2H6O2 | m-Nitroaniline | 14.90 |
1.71 |
1.54 |
-3.38 |
-2.48 |
8.99 |
21.50 |
21.50 |
C6N2H6O2 | p-Nitroaniline | 13.20 |
-0.25 |
-1.13 |
-4.93 |
0.07 |
8.32 |
25.96 |
25.96 |
C6N2H14O2 | Lysine | -102.50 |
-4.70 |
-6.27 |
-9.12 |
-7.88 |
-19.57 |
-1.94 |
-1.94 |
C8N2H8O2 | Isophthalamide | -70.30 |
6.19 |
9.30 |
-3.61 |
14.61 |
15.96 |
16.99 |
16.99 |
C8N2H8O2 | Teraphthalamide | -69.70 |
6.19 |
9.20 |
-3.70 |
14.16 |
15.88 |
16.55 |
16.55 |
C8N2H10O2 | N,N-Dimethyl-m-nitroaniline | 17.40 |
0.50 |
0.78 |
1.48 |
-6.56 |
16.68 |
26.08 |
26.08 |
C8N2H10O2 | N,N-Dimethyl-p-nitroaniline | 16.10 |
-1.17 |
-1.98 |
0.53 |
-3.51 |
15.59 |
31.05 |
31.05 |
C11N2H12O2 | Tryptophan | -51.60 |
-0.59 |
-3.60 |
-9.53 |
-1.76 |
8.28 |
3.35 |
3.35 |
C2N3H5O2 | Imidodicarbonic diamide | -104.40 |
5.34 |
9.22 |
0.89 |
18.01 |
25.87 |
27.26 |
27.26 |
C6N3H9O2 | Histidine | -63.50 |
3.98 |
1.73 |
-7.90 |
0.15 |
14.73 |
3.04 |
3.04 |
C6N4H14O2 | Argenine | -84.30 |
-5.30 |
2.97 |
-3.77 |
-0.45 |
0.37 |
7.58 |
7.58 |
O3 | Ozone | 34.10 |
0.43 |
9.38 |
8.14 |
16.97 |
3.59 |
14.38 |
14.38 |
C3H6O3 | 1,3,5-Trioxane | -111.32 |
-7.17 |
-12.97 |
-10.52 |
-8.09 |
-29.86 |
-19.00 |
-19.00 |
C3H6O3 | Methyl hydroxyacetate | -133.10 |
1.10 |
1.71 |
2.06 |
0.88 |
-7.84 |
-1.83 |
-1.83 |
C3H8O3 | Glycerol | -138.10 |
-5.29 |
-5.23 |
-6.41 |
-5.24 |
-23.69 |
-12.66 |
-12.66 |
C4H2O3 | Maleic anhydride | -95.20 |
12.77 |
10.84 |
6.71 |
5.05 |
18.77 |
6.64 |
6.64 |
C4H6O3 | Acetic anhydride | -137.10 |
-3.12 |
-1.51 |
-0.23 |
2.05 |
5.38 |
4.39 |
4.39 |
C4H10O3 | Trimethoxymethane | -127.10 |
-2.57 |
-9.12 |
-7.38 |
-4.70 |
-23.90 |
-8.87 |
-8.87 |
C6H14O3 | 2,5,8-Trioxanonane | -124.60 |
0.01 |
-3.61 |
2.94 |
-1.27 |
-21.11 |
-10.87 |
-10.87 |
C7H6O3 | m-Salicylic acid | -112.10 |
1.93 |
3.74 |
-1.30 |
1.17 |
0.46 |
-0.91 |
-0.91 |
C7H6O3 | o-Salicylic acid | -118.50 |
3.62 |
5.09 |
2.67 |
5.54 |
5.62 |
4.33 |
4.33 |
C7H6O3 | p-Salicylic acid | -117.70 |
5.27 |
6.25 |
2.56 |
5.65 |
4.67 |
3.11 |
3.11 |
C7H14O3 | 2,3-Butanediol, 2,3-dimethyl-, monoformate | -161.70 |
5.95 |
4.80 |
4.95 |
12.29 |
13.94 |
39.87 |
39.87 |
C10H14O3 | Trimethoxymethyl benzene | -103.60 |
1.17 |
-1.36 |
-6.07 |
6.57 |
-6.04 |
5.37 |
5.37 |
C10H22O3 | 1-tert-Butoxy-3-propoxy-2-propanol | -169.20 |
-1.59 |
-3.72 |
3.46 |
8.34 |
-6.48 |
17.44 |
17.44 |
C11H24O3 | 1-Butoxy-3-tert-butyl-2-propanol | -172.80 |
-1.81 |
-3.90 |
2.94 |
7.68 |
-9.30 |
15.53 |
15.53 |
C14H10O3 | Benzoic acid, anhydride | -76.30 |
8.47 |
12.13 |
5.83 |
13.61 |
15.48 |
10.00 |
10.00 |
NO3 | Nitrate radical | 17.00 |
10.50 |
10.36 |
27.73 |
6.47 |
21.54 |
35.07 |
35.07 |
NO3 | Nitrate anion | -74.70 |
-6.83 |
-15.55 |
-6.30 |
-18.65 |
-14.21 |
7.62 |
7.62 |
NHO3 | Nitric acid | -32.10 |
-2.18 |
-4.97 |
-0.54 |
-5.96 |
-5.43 |
14.50 |
14.50 |
CNH3O3 | Methyl nitrate | -29.11 |
-2.33 |
-7.74 |
0.68 |
-3.37 |
-2.29 |
16.61 |
16.61 |
C2NH3O3 | Oxamic acid | -132.00 |
7.01 |
11.38 |
-0.86 |
6.21 |
5.08 |
7.82 |
7.82 |
C2NH5O3 | Ethyl nitrate | -36.83 |
-1.97 |
-7.03 |
2.88 |
0.37 |
-0.53 |
18.85 |
18.85 |
C3NH7O3 | Serine | -133.50 |
-2.72 |
-3.84 |
-8.28 |
-7.17 |
-16.96 |
-7.83 |
-7.83 |
C4NH3O3 | 2-Nitrofuran | -6.90 |
3.51 |
2.57 |
1.90 |
-3.58 |
21.53 |
14.69 |
14.69 |
C4NH9O3 | Threonine | -140.50 |
-1.87 |
-2.24 |
-6.90 |
-3.14 |
-12.36 |
-1.50 |
-1.50 |
C6NH5O3 | m-Nitrophenol | -25.22 |
0.00 |
0.97 |
-1.17 |
-4.45 |
7.67 |
13.75 |
13.75 |
C6NH5O3 | o-Nitrophenol | -30.78 |
-0.20 |
-0.37 |
1.93 |
-2.58 |
10.47 |
22.92 |
22.92 |
C6NH5O3 | p-Nitrophenol | -27.41 |
-0.69 |
-0.77 |
-1.11 |
-4.40 |
7.72 |
16.13 |
16.13 |
C9NH11O3 | Tyrosine | -111.60 |
-5.18 |
-5.36 |
-10.01 |
-6.43 |
-10.04 |
-5.44 |
-5.44 |
N2O3 | Dinitrogen trioxide | 19.80 |
-0.15 |
9.50 |
-5.51 |
3.86 |
1.98 |
-6.18 |
-6.18 |
C4N2H4O3 | Barbituric acid | -121.80 |
-9.45 |
-10.40 |
-13.14 |
-2.30 |
13.86 |
2.96 |
2.96 |
C4N2H8O3 | Asparagine | -137.80 |
-3.85 |
-3.31 |
-10.00 |
1.02 |
-5.45 |
7.32 |
7.32 |
C4N2H8O3 | GLY-GLY | -136.40 |
1.57 |
2.14 |
-1.04 |
2.58 |
-0.76 |
7.29 |
7.29 |
C5N2H10O3 | Glutamine | -142.40 |
-3.02 |
-2.78 |
-9.30 |
0.88 |
-6.29 |
8.62 |
8.62 |
C6N2H12O3 | ALA-ALA | -152.40 |
3.97 |
4.00 |
-0.22 |
8.37 |
9.12 |
18.12 |
18.12 |
C9N2H6O3 | 8-Hydroxy-5-nitroquinoline | -0.41 |
-0.32 |
-0.52 |
-3.72 |
-4.24 |
13.24 |
12.03 |
12.03 |
C10N2H16O3 | PRO-PRO | -131.40 |
-4.76 |
-9.47 |
-11.97 |
-11.00 |
1.31 |
-4.69 |
-4.69 |
C10N2H20O3 | VAL-VAL | -160.60 |
-9.38 |
-8.53 |
-13.12 |
-0.71 |
-3.51 |
21.28 |
21.28 |
C12N2H24O3 | ILE-ILE | -176.50 |
-2.41 |
-1.64 |
-5.13 |
4.55 |
0.89 |
31.72 |
31.72 |
C12N2H24O3 | LEU-LEU | -177.10 |
-3.72 |
-3.00 |
-6.49 |
1.31 |
-0.96 |
26.78 |
26.78 |
C3N3H3O3 | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione | -134.81 |
3.30 |
3.88 |
-4.07 |
10.24 |
37.76 |
15.77 |
15.77 |
C6N3H9O3 | 1,3,5-Trimethyl-s-triazine-2,4,6-trione | -141.10 |
8.42 |
12.01 |
10.99 |
20.07 |
63.50 |
39.47 |
39.47 |
C6N3H9O3 | 2,4,6-Trimethoxy-s-triazine | -70.10 |
-3.17 |
1.11 |
0.90 |
-11.19 |
27.27 |
-29.91 |
-29.91 |
C2H2O4 | Oxalic acid | -175.00 |
15.45 |
18.75 |
7.53 |
0.41 |
5.23 |
4.40 |
4.40 |
C2H6O4 | Dioxybismethanol | -124.50 |
4.53 |
5.73 |
-0.72 |
-3.71 |
-14.81 |
-4.69 |
-4.69 |
C4H4O4 | 1,4-Dioxan-2,5-dione | -146.30 |
-0.99 |
-3.29 |
-5.30 |
-10.19 |
-6.07 |
-8.13 |
-8.13 |
C4H6O4 | Dimethyl oxalate | -169.52 |
11.19 |
12.22 |
9.30 |
7.50 |
7.19 |
5.42 |
5.42 |
C4H8O4 | 1,3,5,7-Tetroxane | -148.24 |
-7.20 |
-19.43 |
-12.60 |
-14.74 |
-40.42 |
-20.24 |
-20.24 |
C5H8O4 | Dimethyl malonate | -176.35 |
1.61 |
-0.46 |
4.26 |
5.18 |
-0.21 |
5.93 |
5.93 |
C5H8O4 | Ethylmalonic acid | -203.10 |
7.68 |
10.48 |
5.34 |
8.44 |
4.12 |
12.90 |
12.90 |
C5H8O4 | Methylene diacetate | -186.58 |
-0.24 |
-2.29 |
2.80 |
5.90 |
-0.49 |
8.63 |
8.63 |
C5H12O4 | Tetramethoxymethane | -173.80 |
3.13 |
-5.30 |
-13.54 |
-4.41 |
-25.35 |
-7.46 |
-7.46 |
C6H10O4 | 1,1-Diacetoxyethane | -194.20 |
-2.00 |
-2.47 |
3.39 |
7.79 |
5.63 |
13.75 |
13.75 |
C6H10O4 | Dimethyl methylmalonate | -183.69 |
3.54 |
3.50 |
4.82 |
9.31 |
3.88 |
11.55 |
11.55 |
C7H12O4 | 2,2-Diacetoxypropane | -199.30 |
-1.67 |
-5.09 |
3.72 |
10.52 |
14.93 |
28.26 |
28.26 |
C7H12O4 | Diethyl malonate | -190.10 |
-0.36 |
-1.44 |
6.23 |
9.16 |
1.74 |
8.97 |
8.97 |
C7H12O4 | Dimethyl dimethylmalonate | -191.86 |
6.94 |
7.53 |
6.83 |
15.26 |
11.45 |
25.22 |
25.22 |
C7H16O4 | 3,5,7,9-Tetraoxyundecane | -177.10 |
-1.65 |
-12.20 |
0.14 |
-6.38 |
-29.58 |
-10.06 |
-10.06 |
C8H16O4 | 12-Crown-4 | -150.80 |
-12.06 |
-20.88 |
-2.24 |
-6.61 |
-34.37 |
-15.31 |
-15.31 |
C10H6O4 | 5,8-Dihydroxy-1,4-naphthalenedione | -119.30 |
-1.03 |
2.43 |
-2.57 |
1.92 |
13.30 |
7.89 |
7.89 |
C10H10O4 | Dimethyl isophthalate | -150.40 |
6.48 |
5.67 |
6.04 |
11.62 |
6.68 |
13.83 |
13.83 |
C10H10O4 | Dimethyl phthalate | -144.90 |
4.29 |
5.02 |
2.73 |
8.98 |
7.31 |
6.58 |
6.58 |
C10H22O4 | 1-(tert-Butyldioxy)-3-propoxy-2-propanol | -157.00 |
1.20 |
5.41 |
8.47 |
11.01 |
6.38 |
27.42 |
27.42 |
C11H12O4 | Benzal diacetate | -167.30 |
6.59 |
6.91 |
10.32 |
16.75 |
15.27 |
21.36 |
21.36 |
C11H24O4 | 1-Butoxy-1-tert-butyldioxy-2-propanol | -161.30 |
-4.16 |
0.57 |
-0.98 |
7.15 |
1.42 |
22.29 |
22.29 |
C12H14O4 | 1,1-Ethanediol, 2-phenyl-, diacetate | -167.30 |
-1.99 |
-2.10 |
3.77 |
9.37 |
5.82 |
16.39 |
16.39 |
C12H14O4 | Benzyl diacetate | -161.77 |
-7.60 |
-7.65 |
-2.04 |
3.79 |
-0.29 |
10.69 |
10.69 |
C14H6O4 | 1,4,9,10-Anthracenetetrone | -49.95 |
-4.28 |
-0.07 |
-19.95 |
-11.19 |
8.27 |
-12.22 |
-12.22 |
C14H8O4 | 1,4-Dihydroxy-9,10-anthracenedione | -112.60 |
-0.08 |
4.13 |
-3.59 |
4.59 |
17.01 |
13.89 |
13.89 |
C14H10O4 | Diphenyl oxalate | -104.50 |
11.86 |
17.34 |
8.82 |
15.19 |
25.53 |
7.29 |
7.29 |
C14H12O4 | Dimethyl naphthalene-2,6-dicarboxylate | -132.70 |
5.82 |
4.31 |
3.43 |
11.12 |
7.56 |
8.52 |
8.52 |
C18H30O4 | p-Diacetylbenzene diethyl ketal | -189.70 |
-3.01 |
-5.08 |
5.13 |
21.98 |
10.52 |
38.54 |
38.54 |
C4NH7O4 | Aspartic acid | -185.90 |
-0.38 |
-0.38 |
-4.61 |
-1.43 |
-8.97 |
3.40 |
3.40 |
C5NH9O4 | Glutamic acid | -189.70 |
-2.51 |
-2.90 |
-6.09 |
-3.14 |
-12.00 |
2.62 |
2.62 |
C6NH5O4 | 4-Nitrocatechol | -69.31 |
-0.02 |
1.62 |
-2.91 |
-5.28 |
6.42 |
11.53 |
11.53 |
C7NH5O4 | p-Nitrobenzoic acid | -68.70 |
0.09 |
1.83 |
-1.74 |
-4.24 |
6.55 |
21.58 |
21.58 |
N2O4 | Dinitrogen tetroxide | 2.17 |
4.93 |
7.30 |
2.11 |
6.08 |
22.82 |
27.69 |
27.69 |
CN2H2O4 | Dinitromethane | -13.30 |
5.08 |
5.96 |
8.82 |
1.26 |
16.10 |
41.12 |
41.12 |
C6N2H4O4 | m-Dinitrobenzene | 11.30 |
5.95 |
5.99 |
6.17 |
-2.23 |
21.67 |
47.24 |
47.24 |
C6N2H4O4 | o-Dinitrobenzene | 20.20 |
-2.95 |
-2.91 |
-2.73 |
-11.13 |
12.77 |
38.34 |
38.34 |
C6N2H4O4 | p-Dinitrobenzene | 13.30 |
4.01 |
4.83 |
4.53 |
-3.32 |
19.83 |
45.34 |
45.34 |
C7N2H6O4 | 2,4-Dinitrotoluene | 7.93 |
0.84 |
-1.29 |
0.59 |
-4.49 |
18.10 |
40.83 |
40.83 |
C7N2H6O4 | Dinitrophenylmethane | 8.30 |
11.61 |
12.74 |
10.06 |
8.76 |
24.35 |
47.87 |
47.87 |
C22N2H20O4 | N,N'-Bis(m-methoxyphenyl) terephthalamide | -81.30 |
-5.67 |
-9.30 |
-6.02 |
12.28 |
24.54 |
19.42 |
19.42 |
C22N2H20O4 | N,N'-Bis(o-methoxyphenyl) terephthalamide | -74.20 |
-8.72 |
-9.17 |
-13.00 |
7.28 |
16.22 |
6.17 |
6.17 |
C22N2H20O4 | N,N'-Bis(p-methoxyphenyl) terephthalamide | -76.60 |
-6.23 |
-8.25 |
-11.66 |
5.78 |
19.28 |
9.08 |
9.08 |
CN3H3O4 | Methyldinitramine | 10.30 |
1.17 |
-3.54 |
14.00 |
4.81 |
49.36 |
42.71 |
42.71 |
C3H4O5 | Tartronic acid | -227.50 |
7.42 |
11.88 |
1.06 |
2.55 |
-3.44 |
0.97 |
0.97 |
C5H10O5 | 1,3,5,7,9-pentaoxecane | -186.38 |
-12.75 |
-29.73 |
-17.74 |
-17.61 |
-54.62 |
-22.68 |
-22.68 |
C8H18O5 | 3,5,7,9,11-Pentaoxa-tridecane | -216.52 |
-8.24 |
-22.52 |
-8.80 |
-11.53 |
-44.95 |
-14.16 |
-14.16 |
C10H20O5 | 15-Crown-5 | -191.10 |
-17.11 |
-25.94 |
-1.12 |
-8.97 |
-43.84 |
-17.57 |
-17.57 |
N2O5 | Dinitrogen pentoxide | 2.70 |
-7.46 |
-15.06 |
-2.20 |
-21.83 |
2.94 |
31.36 |
31.36 |
C6N2H12O5 | SER-SER | -211.60 |
-15.17 |
-15.35 |
-20.58 |
-11.12 |
-25.92 |
-9.37 |
-9.37 |
C8N2H16O5 | THR-THR | -230.20 |
-11.90 |
-12.42 |
-14.85 |
-3.12 |
-12.31 |
12.61 |
12.61 |
C7H10O6 | Trimethyl methanetricarboxylate | -252.08 |
2.13 |
0.83 |
2.90 |
7.45 |
2.54 |
9.44 |
9.44 |
C10H16O6 | Triethyl methanetricarboxylate | -280.37 |
6.56 |
6.64 |
13.45 |
21.22 |
13.09 |
21.74 |
21.74 |
C11H18O6 | Triethyl 1,1,1-ethanetricarboxylate | -286.19 |
5.82 |
9.15 |
11.10 |
25.69 |
18.67 |
33.18 |
33.18 |
CN3HO6 | Trinitromethane | -3.20 |
11.02 |
12.52 |
9.60 |
-1.61 |
28.06 |
61.78 |
61.78 |
C2N3H3O6 | 1,1,1-Trinitroethane | -12.40 |
11.59 |
14.24 |
6.44 |
2.29 |
33.34 |
68.69 |
68.69 |
C7N3H5O6 | 2,4,6-Trinitrotoluene | 12.90 |
-2.13 |
-3.87 |
-0.29 |
-9.75 |
28.11 |
63.29 |
63.29 |
C9NH9O7 | 2-(Diacetoxymethyl)-5-nitrofuran | -184.40 |
0.78 |
2.32 |
3.41 |
2.35 |
29.16 |
23.00 |
23.00 |
C8N2H11O7 | ASP-ASP | -269.00 |
-11.10 |
-7.96 |
-13.12 |
-9.36 |
-8.63 |
6.98 |
6.98 |
C7N3H5O7 | 2,4,6-Trinitroanisole | -5.80 |
-10.06 |
-12.47 |
-6.72 |
-17.61 |
18.16 |
45.52 |
45.52 |
C8N3H7O7 | 2,4,6-Trinitrophenetole | -20.10 |
-4.62 |
-6.87 |
0.91 |
-10.10 |
27.82 |
56.72 |
56.72 |
C18H22O8 | Tetraethylpyromellitate | -353.00 |
16.67 |
19.28 |
21.95 |
37.67 |
35.44 |
38.83 |
38.83 |
C22H30O8 | Tetrapropyl 1,2,4,5-benzene tetracarboxylate | -370.00 |
12.02 |
19.77 |
21.64 |
36.21 |
26.22 |
33.60 |
33.60 |
CN4O8 | Tetranitromethane | 18.50 |
9.81 |
15.15 |
-0.44 |
-12.23 |
34.40 |
76.32 |
76.32 |
C3N3H5O9 | Glycerol trinitrate | -64.70 |
-17.71 |
-34.69 |
-5.31 |
-13.39 |
-9.26 |
57.93 |
57.93 |
C5N4H8O12 | Pentaerythritol tetranitrate | -92.50 |
-17.07 |
-39.07 |
0.43 |
-3.52 |
-3.15 |
93.81 |
93.81 |
C2N6O12 | Hexanitroethane | 42.80 |
4.45 |
15.20 |
-12.62 |
-14.84 |
42.99 |
121.87 |
121.87 |
C4N7H5O12 | Bis(2,2,2-trinitroethyl)-amine | 11.30 |
12.81 |
18.38 |
1.33 |
-6.07 |
49.03 |
130.98 |
130.98 |
F | Fluorine, cation | 419.60 |
-183.53 |
-212.86 |
-16.10 |
-22.69 |
-62.18 |
-41.61 |
-41.61 |
F | Fluorine, 2S(g) 2s(1)2p(6) | 481.89 |
3.75 |
5.25 |
-0.05 |
-401.03 |
198.53 |
61.86 |
61.86 |
F | Fluorine, atom | 18.89 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
F | Fluoride, anion | -61.00 |
2.35 |
-0.62 |
33.94 |
29.77 |
64.44 |
43.87 |
43.87 |
HF | Hydrogen fluoride | -65.14 |
3.20 |
1.53 |
-2.65 |
2.39 |
-9.14 |
5.40 |
5.40 |
CF | Fluoromethylidyne | 61.00 |
-16.40 |
-12.93 |
-21.99 |
-7.51 |
-23.41 |
-22.79 |
-22.79 |
CH2F | Fluoromethyl, cation | 200.30 |
1.51 |
1.05 |
-12.24 |
-0.05 |
-19.97 |
-17.55 |
-17.55 |
CH3F | Fluoromethane | -56.80 |
7.42 |
3.24 |
3.91 |
2.98 |
-4.24 |
-4.13 |
-4.13 |
C2HF | Fluoroacetylene | 30.00 |
-6.48 |
-8.55 |
-17.05 |
-11.91 |
-14.81 |
-14.37 |
-14.37 |
C2H3F | Fluoroethylene | -32.50 |
0.23 |
-0.79 |
1.00 |
3.88 |
-1.58 |
-2.05 |
-2.05 |
C2H4F | CH3CHF, cation | 166.00 |
-0.52 |
-2.10 |
-5.57 |
6.83 |
-8.97 |
-1.32 |
-1.32 |
C2H5F | Fluoroethane | -62.90 |
3.64 |
0.96 |
3.70 |
2.65 |
-3.43 |
-2.24 |
-2.24 |
C3H7F | 2-Fluoropropane | -69.40 |
-0.34 |
-1.93 |
2.46 |
2.56 |
-0.42 |
2.77 |
2.77 |
C6H5F | Fluorobenzene | -27.76 |
3.16 |
3.44 |
4.66 |
7.45 |
4.38 |
2.44 |
2.44 |
C6H11F | Fluorocyclohexane | -80.45 |
6.09 |
2.85 |
5.14 |
6.27 |
-4.05 |
3.99 |
3.99 |
C9H19F | 1-Fluorononane | -101.20 |
6.66 |
4.59 |
6.92 |
3.06 |
-13.25 |
2.68 |
2.68 |
CNF | Cyanogen fluoride | 8.60 |
-8.97 |
-8.86 |
-9.60 |
-2.12 |
-12.99 |
-10.97 |
-10.97 |
OF | Fluorine oxide | 26.10 |
6.18 |
10.19 |
-1.52 |
-6.64 |
-4.50 |
-5.72 |
-5.72 |
HOF | Hypofluorous acid | -20.90 |
3.64 |
3.56 |
2.22 |
-8.35 |
-1.71 |
2.26 |
2.26 |
CHOF | HCOF | -90.00 |
5.48 |
5.60 |
3.25 |
1.17 |
-2.96 |
1.16 |
1.16 |
C2H3OF | Acetyl fluoride | -106.40 |
5.47 |
5.73 |
8.38 |
7.69 |
7.59 |
9.87 |
9.87 |
NOF | Nitrosyl fluoride | -15.70 |
7.87 |
12.74 |
1.04 |
12.33 |
-10.82 |
-9.10 |
-9.10 |
O2F | Fluorine dioxide | 3.00 |
-4.99 |
-11.91 |
11.20 |
9.14 |
-12.88 |
19.71 |
19.71 |
C7H5O2F | p-Fluorobenzoic acid | -118.40 |
6.28 |
7.18 |
5.44 |
9.41 |
6.25 |
5.14 |
5.14 |
NO2F | Fluorine nitrite | -26.00 |
4.62 |
-2.49 |
8.11 |
0.35 |
4.61 |
26.60 |
26.60 |
NO3F | Fluorine nitrate | 2.50 |
-3.80 |
-7.65 |
6.77 |
-8.64 |
11.15 |
25.43 |
25.43 |
CN2HO4F | Fluorodinitromethane | -56.10 |
10.27 |
12.05 |
10.54 |
5.88 |
22.10 |
37.87 |
37.87 |
C7N2H5O4F | Fluorodinitrophenylmethane | -16.90 |
-4.96 |
-2.19 |
-6.86 |
-4.29 |
16.24 |
31.38 |
31.38 |
F2 | Fluorine | 0.00 |
-15.87 |
0.34 |
-3.41 |
-21.70 |
-22.49 |
7.32 |
7.32 |
CF2 | Difluoromethylene | -45.00 |
-24.58 |
-18.03 |
-26.75 |
-4.11 |
-22.98 |
-20.23 |
-20.23 |
CHF2 | Difluoromethyl, cation | 142.40 |
6.58 |
4.45 |
-10.23 |
3.07 |
-20.56 |
-10.01 |
-10.01 |
CH2F2 | Difluoromethane, cation | 185.20 |
-7.51 |
-12.14 |
-17.12 |
-5.98 |
-34.32 |
-7.61 |
-7.61 |
CH2F2 | Difluoromethane | -108.13 |
10.05 |
3.39 |
4.14 |
4.35 |
-7.99 |
-3.67 |
-3.67 |
C2F2 | Difluoroacetylene | 5.00 |
-10.73 |
-14.18 |
-19.60 |
-16.60 |
-24.63 |
-26.02 |
-26.02 |
C2H2F2 | gem-Difluoroethylene | -80.50 |
6.92 |
3.87 |
5.19 |
7.47 |
-2.22 |
-3.18 |
-3.18 |
C2H3F2 | CH3CF2, cation | 107.00 |
7.56 |
5.36 |
1.68 |
15.17 |
-1.75 |
9.54 |
9.54 |
C2H4F2 | 1,1-Difluoroethane | -118.80 |
5.54 |
1.75 |
5.63 |
6.84 |
0.16 |
5.32 |
5.32 |
C6H4F2 | 1,2-Difluorobenzene | -67.65 |
-0.86 |
-0.65 |
1.19 |
4.44 |
1.12 |
-3.01 |
-3.01 |
C6H4F2 | 1,3-Difluorobenzene | -73.90 |
2.43 |
1.44 |
5.09 |
10.48 |
5.91 |
2.89 |
2.89 |
C6H4F2 | 1,4-Difluorobenzene | -73.30 |
2.40 |
2.00 |
5.09 |
9.92 |
5.23 |
2.18 |
2.18 |
NF2 | NF2. | 10.10 |
7.97 |
9.19 |
-11.52 |
0.81 |
-17.77 |
-26.18 |
-26.18 |
NF2 | Difluoro nitrogen, anion | -29.50 |
13.00 |
16.33 |
6.06 |
-1.52 |
4.23 |
-14.15 |
-14.15 |
C4NH9F2 | t-Butyldifluoroamine | -46.00 |
10.10 |
8.31 |
6.33 |
14.37 |
17.01 |
24.85 |
24.85 |
C7NH7F2 | N,N'-Difluorobenzylamine | 1.79 |
8.37 |
7.27 |
7.62 |
12.30 |
9.33 |
9.50 |
9.50 |
N2F2 | cis-Difluorodiazene | 16.40 |
6.78 |
10.45 |
7.94 |
11.54 |
4.36 |
-18.70 |
-18.70 |
N2F2 | trans-Difluorodiazene | 19.40 |
14.18 |
16.34 |
19.62 |
9.74 |
11.80 |
-17.06 |
-17.06 |
OF2 | Difluorine oxide | 5.90 |
-2.41 |
-1.64 |
3.14 |
-10.68 |
4.55 |
12.28 |
12.28 |
COF2 | Carbonyl fluoride | -152.70 |
13.86 |
13.01 |
10.48 |
11.08 |
6.40 |
14.08 |
14.08 |
CF3 | Trifluoromethyl, cation | 99.30 |
7.41 |
2.60 |
-6.03 |
0.23 |
-17.24 |
1.56 |
1.56 |
CF3 | Trifluoromethyl | -112.40 |
-11.36 |
-13.45 |
-26.28 |
-19.72 |
-30.41 |
-24.69 |
-24.69 |
CF3 | Trifluoromethyl, anion | -163.40 |
-26.24 |
-25.99 |
-19.41 |
-15.44 |
-15.43 |
-15.42 |
-15.42 |
CHF3 | Trifluoromethane, cation | 151.90 |
-1.92 |
-7.01 |
-9.92 |
-4.93 |
-32.28 |
5.21 |
5.21 |
CHF3 | Trifluoromethane | -166.30 |
9.16 |
3.63 |
1.20 |
4.30 |
-6.22 |
2.45 |
2.45 |
C2HF3 | Trifluoroethylene | -117.30 |
-4.65 |
-7.71 |
-7.76 |
-4.22 |
-13.31 |
-13.84 |
-13.84 |
C2H2F3 | CF3CH2, cation | 114.00 |
-0.43 |
-1.70 |
-3.66 |
8.30 |
0.34 |
7.16 |
7.16 |
C2H2F3 | CH2F.CF2, cation | 81.00 |
9.09 |
3.43 |
0.36 |
11.67 |
-11.99 |
1.37 |
1.37 |
C2H2F3 | CF3CH2. | -123.60 |
-10.00 |
-14.08 |
-15.16 |
-10.00 |
-9.75 |
-7.63 |
-7.63 |
C2H3F3 | 1,1,1-Trifluoroethane | -178.90 |
4.15 |
2.30 |
2.60 |
6.58 |
6.21 |
14.49 |
14.49 |
C7H5F3 | (Trifluoromethyl)-benzene | -138.87 |
1.37 |
-0.44 |
-2.51 |
3.79 |
4.44 |
11.11 |
11.11 |
C7H5F3 | Trifluoromethylbenzene | -143.20 |
5.75 |
3.95 |
1.93 |
8.14 |
8.71 |
15.48 |
15.48 |
NF3 | Nitrogen trifluoride | -31.60 |
3.43 |
2.37 |
-5.54 |
7.17 |
-8.47 |
-2.66 |
-2.66 |
C2NF3 | Trifluoroacetonitrile | -118.40 |
0.03 |
-2.47 |
-2.34 |
3.30 |
-1.15 |
5.15 |
5.15 |
C2NF3 | Trifluoromethylisocyanide | -99.70 |
-12.10 |
-7.59 |
-7.46 |
3.35 |
10.89 |
9.19 |
9.19 |
NOF3 | F3NO | -39.00 |
9.10 |
-3.16 |
24.74 |
12.33 |
24.35 |
61.71 |
61.71 |
C2HO2F3 | Trifluoroacetic acid | -243.00 |
1.75 |
3.94 |
-2.77 |
-1.09 |
0.24 |
4.80 |
4.80 |
CF4 | Carbon tetrafluoride | -223.30 |
7.36 |
4.21 |
-5.29 |
-1.83 |
-2.46 |
9.08 |
9.08 |
C2F4 | Tetrafluoroethylene | -157.90 |
-8.56 |
-11.23 |
-12.49 |
-10.36 |
-17.28 |
-17.84 |
-17.84 |
C6H2F4 | 1,2,4,5-Tetrafluorobenzene | -154.60 |
-2.23 |
-3.19 |
1.40 |
7.02 |
2.28 |
-4.66 |
-4.66 |
C7H4F4 | 1-Fluoro-3-(trifluoro-methyl)benzene | -189.35 |
6.01 |
3.43 |
3.57 |
11.84 |
10.99 |
16.89 |
16.89 |
N2F4 | Tetrafluorohydrazine | -2.00 |
-5.86 |
-5.03 |
-6.19 |
5.99 |
7.75 |
-14.21 |
-14.21 |
C6N2H10F4 | N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine | -41.60 |
7.09 |
3.13 |
-2.47 |
9.94 |
4.95 |
16.84 |
16.84 |
C6N2H12F4 | N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane | -52.80 |
4.97 |
2.96 |
5.11 |
11.32 |
5.35 |
26.33 |
26.33 |
C7N2H14F4 | 1,1-Bis(difluoroamine)heptane | -52.80 |
1.67 |
0.84 |
-0.17 |
4.99 |
-5.29 |
10.28 |
10.28 |
COF4 | Perfluoromethanol | -182.80 |
5.37 |
2.04 |
4.00 |
-4.52 |
4.99 |
19.41 |
19.41 |
CO2F4 | Bis(fluoroxy)perfluoromethane | -134.90 |
-2.42 |
-5.27 |
5.23 |
-12.92 |
5.33 |
22.44 |
22.44 |
C6HF5 | Pentafluorobenzene | -192.50 |
-4.41 |
-5.43 |
-0.61 |
3.78 |
0.40 |
-9.28 |
-9.28 |
C7H3F5 | 2,3,4,5,6-Pentafluorotoluene | -201.60 |
-4.03 |
-4.38 |
-0.38 |
4.59 |
3.18 |
-5.05 |
-5.05 |
CNF5 | Pentafluoromethylamine | -169.00 |
9.02 |
6.90 |
2.33 |
1.05 |
11.68 |
5.62 |
5.62 |
CN3F5 | Pentafluoroguanidine | 22.87 |
-3.95 |
-6.97 |
-6.29 |
-5.07 |
-4.66 |
-16.75 |
-16.75 |
C6HOF5 | Pentafluorophenol | -228.80 |
-7.01 |
-6.08 |
-5.79 |
-2.57 |
-3.99 |
-19.12 |
-19.12 |
C2F6 | Hexafluoroethane | -321.20 |
9.32 |
6.85 |
2.02 |
3.35 |
7.89 |
21.52 |
21.52 |
C4F6 | Perfluorobutadiene | -253.40 |
9.91 |
7.10 |
8.92 |
14.30 |
7.62 |
3.31 |
3.31 |
C6F6 | Hexafluorobenzene | -242.50 |
6.26 |
5.43 |
10.41 |
13.11 |
11.22 |
-1.06 |
-1.06 |
CN2F6 | Hexafluorodimethylamine | -108.83 |
3.28 |
1.49 |
-2.03 |
-1.48 |
12.17 |
-2.87 |
-2.87 |
C2OF6 | Dimethyl perfluoroether | -368.95 |
2.79 |
-4.93 |
-16.17 |
-12.11 |
-11.55 |
11.42 |
11.42 |
C3OF6 | Perfluoroacetone | -342.60 |
5.49 |
6.55 |
-1.50 |
2.50 |
10.89 |
20.55 |
20.55 |
C7H6O4F6 | Hexafluoropentanedioic acid, dimethyl ester | -460.47 |
0.92 |
5.30 |
12.39 |
19.55 |
27.53 |
40.56 |
40.56 |
CN3F7 | Heptafluoromethane triamine | -47.83 |
-5.18 |
-6.80 |
-11.48 |
-10.38 |
4.72 |
-11.10 |
-11.10 |
C3F8 | Perfluoropropane | -426.15 |
15.88 |
13.77 |
10.72 |
11.70 |
22.56 |
41.54 |
41.54 |
C4F8 | Perfluorobut-2-ene | -389.90 |
5.52 |
1.03 |
2.76 |
10.13 |
13.41 |
23.71 |
23.71 |
C4F8 | Perfluorocyclobutane | -369.50 |
-5.85 |
-10.77 |
-12.77 |
-9.79 |
2.12 |
5.66 |
5.66 |
C7F8 | Octafluorotoluene | -356.80 |
5.37 |
3.50 |
6.33 |
14.10 |
17.79 |
16.18 |
16.18 |
CN4F8 | Octafluoromethanetetramine | 0.37 |
-3.56 |
-6.02 |
-15.50 |
-5.93 |
-0.57 |
-4.41 |
-4.41 |
C3O2F8 | Perfluorodimethoxymethane | -520.60 |
4.03 |
-6.41 |
-22.50 |
-15.10 |
-14.66 |
18.55 |
18.55 |
C4F10 | n-Perfluorobutane | -515.30 |
6.45 |
5.41 |
3.24 |
4.60 |
21.34 |
45.94 |
45.94 |
C6F10 | Decafluorocyclohexene | -461.90 |
-1.79 |
-4.23 |
6.74 |
9.93 |
28.00 |
38.58 |
38.58 |
C5NF11 | Undecafluoropiperidine | -478.90 |
-2.53 |
-3.20 |
5.16 |
-1.75 |
41.79 |
42.08 |
42.08 |
C2N5F11 | Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl | -84.40 |
-7.16 |
-7.97 |
-18.77 |
-19.02 |
17.25 |
-1.31 |
-1.31 |
C6F12 | Dodecafluorocyclohexane | -590.50 |
1.65 |
2.11 |
10.63 |
8.37 |
41.23 |
67.67 |
67.67 |
C6OF14 | Bis-(n-perfluoropropyl ether) | -769.30 |
7.26 |
7.86 |
3.17 |
10.05 |
29.81 |
65.59 |
65.59 |
C6NF15 | Perfluorotriethylamine | -750.10 |
2.46 |
6.64 |
-5.36 |
-11.87 |
41.44 |
75.83 |
75.83 |
C7F16 | Perfluoroheptane | -809.13 |
5.40 |
9.43 |
8.63 |
11.51 |
46.58 |
91.32 |
91.32 |
C9F16 | cis-Perfluorobicyclo[4,3,0]nonane | -767.73 |
-7.52 |
-4.34 |
8.00 |
15.45 |
58.42 |
102.53 |
102.53 |
C9F16 | trans-Perfluorobicyclo[4,3,0]nonane | -768.88 |
-6.32 |
-3.62 |
7.70 |
15.51 |
59.67 |
99.56 |
99.56 |
C9F18 | Perfluoro 3-ethyl 2,4 dimethyl pent-2-en | -897.06 |
-4.00 |
-1.44 |
-8.53 |
10.63 |
48.66 |
119.28 |
119.28 |
C10F18 | Perfluoro cis decalin | -866.18 |
-7.34 |
-1.04 |
12.27 |
21.07 |
75.42 |
130.55 |
130.55 |
C8OF18 | Perfluoro-di(n-butyl) ether | -951.05 |
-8.31 |
-5.92 |
-8.31 |
-2.28 |
30.96 |
77.86 |
77.86 |
C10F22 | Perfluoro-2,7-dimethyloctane | -1108.80 |
0.77 |
9.47 |
5.49 |
12.80 |
69.61 |
145.71 |
145.71 |
C12NF27 | Perfluorotributylamine | -1334.50 |
-2.68 |
2.91 |
2.14 |
-0.28 |
100.78 |
164.01 |
164.01 |
P | Phosphorus, cation | 317.93 |
10.46 |
-18.24 |
-21.56 |
-30.33 |
-5.07 |
-24.36 |
-6.89 |
P | Phosphorus, atom | 75.57 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
PH | Phosphinidene | 60.60 |
2.14 |
-3.50 |
-7.27 |
-6.77 |
-4.87 |
-6.23 |
-6.05 |
PH2 | Phosphino | 30.10 |
7.44 |
3.24 |
1.30 |
-1.00 |
3.97 |
1.96 |
0.93 |
PH3 | Phosphine cation | 231.00 |
-2.27 |
-19.31 |
5.25 |
-49.68 |
9.89 |
-19.98 |
19.77 |
PH3 | Phosphine | 1.30 |
-4.66 |
2.30 |
7.93 |
-1.08 |
8.89 |
3.64 |
2.63 |
PH4 | PH4(+) | 178.00 |
-17.40 |
-12.24 |
19.74 |
-60.86 |
19.05 |
3.34 |
31.96 |
CP | Carbon monophosphide | 107.50 |
11.67 |
25.17 |
6.85 |
4.94 |
16.58 |
31.62 |
14.15 |
CPH | Methinophosphide | 52.70 |
4.78 |
5.64 |
-12.48 |
-6.26 |
-5.33 |
9.57 |
-10.50 |
CPH | Methinophosphine | 35.80 |
21.68 |
22.54 |
4.42 |
10.64 |
11.57 |
26.47 |
6.40 |
CPH5 | Methylphosphine | -7.00 |
-5.55 |
0.40 |
0.83 |
-2.48 |
5.80 |
0.04 |
-7.72 |
C2PH5 | Phosphetethene | 28.40 |
-3.49 |
-6.92 |
-19.73 |
-12.38 |
-5.17 |
-10.10 |
-27.65 |
C2PH7 | Dimethylphosphine | -15.00 |
-3.96 |
-2.80 |
-6.93 |
-4.35 |
3.33 |
-2.65 |
-16.55 |
C2PH7 | Ethylphosphine | -12.00 |
-4.25 |
0.67 |
2.56 |
0.30 |
8.11 |
-1.59 |
-9.12 |
C3PH9 | Trimethylphosphine | -22.50 |
-0.84 |
-7.76 |
-16.42 |
-7.36 |
0.46 |
-5.65 |
-25.73 |
C3PH10 | Protonated trimethylphosphine | 114.00 |
-15.19 |
-10.80 |
-16.34 |
-5.38 |
-11.61 |
10.47 |
22.33 |
C4PH11 | Diethylphosphine | -25.00 |
1.38 |
-0.46 |
-3.75 |
1.64 |
6.64 |
-6.31 |
-20.08 |
C18PH15 | Triphenylphosphine | 78.50 |
-5.53 |
-10.99 |
-13.60 |
11.74 |
20.61 |
-11.23 |
-27.13 |
PN | Phosphorus nitride | 42.80 |
18.11 |
13.20 |
-42.80 |
-10.01 |
-10.33 |
8.54 |
-8.94 |
PNH | HPN | 75.30 |
1.33 |
0.87 |
-13.78 |
-24.48 |
-13.67 |
-6.09 |
-15.06 |
PNH | PNH | 56.60 |
-0.84 |
-2.56 |
-31.39 |
-25.72 |
-27.86 |
-5.56 |
-25.40 |
PNH2 | PNH2 (singlet) | 48.10 |
7.88 |
4.52 |
-45.95 |
-27.57 |
-36.74 |
0.09 |
-24.85 |
PNH2 | trans-HPNH | 33.70 |
7.10 |
6.71 |
-5.74 |
-11.13 |
-9.39 |
0.35 |
-12.67 |
C5PNH14 | (CH3)2P=NEt | -24.60 |
3.72 |
-4.67 |
-18.03 |
2.89 |
-20.30 |
-12.19 |
23.81 |
C5PNH14 | Trimethylphosphine-N-ethylimine | -21.10 |
-1.64 |
-11.62 |
-21.72 |
-1.09 |
-23.80 |
-15.68 |
22.19 |
C6PN3H18 | Hexamethylphosphorous triamide | -32.00 |
23.76 |
0.72 |
-14.32 |
-10.79 |
31.24 |
20.71 |
-15.15 |
C12PN3H30 | Tris(diethylamino)phosphine | -54.70 |
7.28 |
-12.95 |
-13.87 |
-18.65 |
18.74 |
29.23 |
-9.52 |
PO | Phosphorus oxide | -5.60 |
8.85 |
-0.82 |
-15.72 |
-14.37 |
-11.35 |
-9.69 |
-15.80 |
PHO | HPO | -20.90 |
9.88 |
8.01 |
-3.63 |
-9.12 |
-0.46 |
-13.14 |
-5.83 |
C3PH9O | Trimethylphosphine oxide | -102.20 |
15.03 |
6.53 |
-2.12 |
19.41 |
0.60 |
-3.34 |
59.28 |
C18PH15O | Triphenyl phosphine oxide | 13.10 |
1.20 |
-4.89 |
-19.56 |
20.71 |
-7.93 |
-24.33 |
48.27 |
PO2 | Phosphorus dioxide | -71.00 |
-8.00 |
8.20 |
4.19 |
-7.82 |
11.15 |
-34.06 |
18.96 |
PHO3 | HPO3 | -135.00 |
-43.44 |
-22.60 |
-27.53 |
-42.27 |
-33.61 |
-63.62 |
29.84 |
CPH5O3 | Methylphosphonic acid | -204.40 |
0.38 |
9.64 |
-10.03 |
-4.69 |
-21.95 |
-12.08 |
51.58 |
C2PH7O3 | Ethylphosphonic acid | -210.10 |
5.30 |
11.27 |
-5.60 |
0.47 |
-18.71 |
-11.98 |
50.94 |
C3PH9O3 | Trimethyl phosphite | -168.30 |
10.90 |
11.06 |
-2.89 |
-14.01 |
-17.42 |
-7.98 |
-35.78 |
C6PH15O3 | Triethyl phosphite | -195.90 |
-9.17 |
9.96 |
5.39 |
-12.71 |
-11.32 |
5.38 |
-19.96 |
C8PH19O3 | Di-isopropyl ethylphosphonate | -236.40 |
13.13 |
4.60 |
18.40 |
30.37 |
12.80 |
15.31 |
75.90 |
C9PH21O3 | Tri-isopropyl phosphite | -223.30 |
-8.85 |
2.44 |
16.02 |
10.50 |
28.88 |
32.12 |
0.76 |
CPH4O4 | Methyl phosphate anion | -288.70 |
5.72 |
3.97 |
1.15 |
6.39 |
-15.88 |
-28.87 |
61.51 |
CPH5O4 | Methyl phosphate | -247.30 |
-1.85 |
6.10 |
-13.25 |
-13.17 |
-30.19 |
-24.28 |
44.54 |
C2PH4O4 | Ethylene phosphate anion | -274.20 |
-0.15 |
-5.00 |
-2.09 |
1.65 |
-16.77 |
-31.05 |
52.97 |
C2PH5O4 | (C2H4)PO4H | -227.40 |
-10.56 |
-7.10 |
-16.16 |
-20.47 |
-33.41 |
-25.12 |
35.67 |
C2PH5O4 | Ethylene phosphate | -233.20 |
-4.86 |
-3.20 |
-10.88 |
-14.96 |
-29.14 |
-18.76 |
38.74 |
C2PH6O4 | Dimethyl phosphate anion | -285.50 |
11.35 |
4.38 |
5.52 |
11.49 |
-9.24 |
-27.15 |
62.11 |
C2PH7O4 | Dimethyl hydrogen phosphate | -247.00 |
7.49 |
8.02 |
-3.82 |
-4.17 |
-19.49 |
-16.93 |
49.35 |
C3PH8O4 | Methyl ethyl phosphate anion | -292.30 |
9.82 |
2.35 |
6.82 |
13.57 |
-8.92 |
-25.06 |
63.99 |
C3PH9O4 | Trimethyl phosphate | -242.60 |
11.07 |
4.42 |
1.24 |
2.55 |
-14.89 |
-16.10 |
49.20 |
C6PH15O4 | Triethyl phosphate | -273.40 |
16.04 |
6.86 |
14.49 |
21.09 |
-2.91 |
-0.19 |
63.78 |
C12PH27O4 | Tri-n-butyl phosphate | -302.70 |
15.04 |
7.56 |
13.84 |
17.95 |
-14.61 |
-0.39 |
65.01 |
C18PH15O4 | Triphenyl phosphate | -144.40 |
-19.62 |
-5.34 |
0.07 |
9.34 |
3.91 |
-12.12 |
47.94 |
C3PN3O4 | PO(OCN)3 | -161.80 |
-24.43 |
-13.77 |
-43.35 |
-0.34 |
-6.42 |
2.26 |
76.45 |
C2PH7O5 | (C2H4)(PO4H2)-OH | -286.30 |
-1.55 |
-15.87 |
-45.39 |
-30.91 |
-72.61 |
-3.30 |
42.31 |
C3PH8O5 | (C2H4)(PO4H)-OMe, anion | -328.60 |
23.65 |
-3.56 |
-15.82 |
-3.44 |
-37.04 |
0.96 |
67.55 |
PF | Phosphorus monofluoride (triplet) | -12.50 |
-6.70 |
-10.40 |
-19.84 |
-24.55 |
-23.72 |
-22.84 |
-25.85 |
POF | FPO | -111.70 |
-0.46 |
4.03 |
-2.63 |
-12.27 |
0.41 |
-18.38 |
-2.51 |
PF2 | Phosphorus difluoride | -114.40 |
-9.30 |
-9.55 |
-19.33 |
-30.11 |
-18.89 |
-27.96 |
-23.83 |
POF2 | OPF2 | -171.10 |
-12.01 |
-2.32 |
-11.70 |
-19.76 |
-4.97 |
-49.37 |
8.82 |
CPH3OF2 | Methylphosphonodifluoride | -233.23 |
6.03 |
7.77 |
0.17 |
7.90 |
5.55 |
-14.32 |
86.01 |
PF3 | Phosphorus trifluoride | -229.00 |
-9.29 |
0.90 |
-8.45 |
-23.17 |
0.02 |
-18.08 |
-0.32 |
POF3 | Phosphorus oxyfluoride | -289.50 |
-3.77 |
2.64 |
-7.76 |
-8.21 |
-3.31 |
-27.20 |
89.96 |
PF4 | Phosphorus tetrafluoride | -287.90 |
2.36 |
17.04 |
-9.42 |
-17.39 |
5.52 |
-20.74 |
51.14 |
PF4 | Phosphorus tetrafluoride, anion | -325.00 |
-35.29 |
-9.28 |
0.35 |
-23.15 |
37.56 |
-20.95 |
22.82 |
PF5 | Phosphorus pentafluoride | -381.10 |
10.35 |
1.49 |
-20.10 |
-5.83 |
1.70 |
4.64 |
132.28 |
PF6 | Phosphorus hexafluoride, anion | -522.00 |
18.03 |
-3.84 |
-20.53 |
13.46 |
17.53 |
1.37 |
152.31 |
P2 | Phosphorus, dimer | 35.40 |
-33.42 |
2.74 |
-26.16 |
-3.41 |
-10.83 |
-0.05 |
5.66 |
P2H4 | P2H4 | 5.00 |
-9.13 |
-11.49 |
-2.18 |
-7.63 |
1.59 |
-2.74 |
-7.87 |
P2H4O7 | Pyrophosphoric acid | -440.60 |
-21.24 |
3.00 |
-34.67 |
-44.18 |
-77.36 |
-59.16 |
89.26 |
CP3H6O10 | Methyl triphosphate anion | -724.70 |
10.05 |
13.71 |
-12.63 |
-5.24 |
-63.59 |
-62.44 |
180.25 |
CP3H7O10 | Methyl triphosphate | -637.30 |
-21.91 |
6.02 |
-50.34 |
-54.41 |
-102.17 |
-74.18 |
140.37 |
P4 | Phosphorus, tetramer | 14.10 |
9.01 |
5.65 |
-10.15 |
28.77 |
36.28 |
4.29 |
22.11 |
P4O6 | Phosphorus trioxide | -375.50 |
-44.38 |
-3.04 |
-46.66 |
-135.58 |
53.83 |
-0.49 |
-145.75 |
P4O10 | Phosphorus pentoxide | -694.10 |
43.75 |
41.89 |
-1.09 |
-18.64 |
-7.09 |
12.41 |
262.22 |
S | Sulfur, cation | 305.30 |
-24.70 |
-18.93 |
-21.66 |
-32.42 |
-47.03 |
-40.86 |
-27.82 |
S | Sulfur, atom | 66.40 |
0.00 |
0.00 |
-0.02 |
0.00 |
0.00 |
0.00 |
0.00 |
S | Sulfur, anion | 16.77 |
-11.58 |
-11.91 |
-0.62 |
3.91 |
11.18 |
14.02 |
29.84 |
HS | Hydrogen sulfide (HS) | 33.30 |
-0.97 |
-0.94 |
2.96 |
4.91 |
6.82 |
2.64 |
4.00 |
HS | Hydrogen sulfide, anion | -17.10 |
-12.98 |
-10.77 |
-1.43 |
1.24 |
5.23 |
11.05 |
24.01 |
H2S | Hydrogen sulfide (H2S) | -4.90 |
1.39 |
3.21 |
6.99 |
3.98 |
6.10 |
4.90 |
8.72 |
CS | Carbon sulfide | 67.00 |
15.54 |
22.96 |
25.33 |
30.32 |
27.84 |
33.76 |
37.45 |
CH2S | Thioformaldehyde | 24.30 |
9.61 |
13.29 |
3.01 |
13.27 |
5.63 |
9.94 |
3.52 |
CH3S | Methanethio radical | 34.20 |
-8.11 |
-7.43 |
-11.45 |
-7.11 |
-6.71 |
-7.29 |
-12.61 |
CH4S | Thiomethanol | -5.40 |
0.21 |
2.04 |
-0.53 |
-0.14 |
1.06 |
0.86 |
-1.90 |
C2H3S | C2H3S | 53.00 |
-8.70 |
-8.52 |
-10.91 |
-5.22 |
-10.18 |
-10.12 |
-16.67 |
C2H4S | Thiirane | 19.70 |
3.94 |
5.36 |
1.39 |
9.09 |
11.01 |
9.33 |
-0.88 |
C2H6S | Dimethyl thioether | -8.90 |
1.54 |
3.68 |
-6.36 |
-2.08 |
-0.47 |
0.33 |
-8.19 |
C2H6S | Thioethanol | -11.00 |
0.26 |
0.78 |
1.52 |
2.25 |
0.37 |
0.80 |
-2.42 |
C3H6S | Thietane | 4.40 |
1.41 |
0.35 |
-3.28 |
3.06 |
2.79 |
-0.02 |
-9.53 |
C3H8S | 1-Propanthiol | -16.20 |
0.42 |
0.93 |
1.73 |
2.09 |
-1.21 |
1.50 |
-2.00 |
C3H8S | Isopropanthiol | -18.10 |
0.03 |
-1.26 |
2.63 |
4.77 |
2.46 |
5.53 |
1.87 |
C3H8S | Methylethylthioether | -14.20 |
1.35 |
2.34 |
-4.49 |
0.10 |
-1.41 |
0.12 |
-8.86 |
C4H4S | Thiophene | 27.60 |
2.04 |
3.00 |
2.02 |
3.07 |
-0.21 |
3.58 |
-1.18 |
C4H6S | 2,3-Dihydrothiophene | 21.80 |
-9.33 |
-10.26 |
-12.10 |
-8.43 |
-11.67 |
-9.48 |
-18.03 |
C4H6S | 2,5-Dihydrothiophene | 20.90 |
-7.62 |
-9.65 |
-12.31 |
-6.11 |
-8.28 |
-8.05 |
-16.66 |
C4H8S | cis Dimethylthiirane | 2.70 |
4.91 |
3.86 |
5.06 |
13.22 |
15.06 |
13.81 |
2.04 |
C4H8S | Tetrahydrothiophene | -8.10 |
-2.16 |
-4.15 |
-7.99 |
-2.30 |
-8.46 |
-6.28 |
-16.11 |
C4H8S | trans dimethylthiirane | 0.90 |
5.69 |
4.69 |
6.09 |
14.21 |
15.84 |
14.79 |
3.00 |
C4H10S | Butanethiol | -21.10 |
0.29 |
0.87 |
1.64 |
1.59 |
-3.16 |
1.69 |
-1.85 |
C4H10S | Diethyl thioether | -19.89 |
0.11 |
0.65 |
-3.12 |
0.67 |
-2.24 |
1.25 |
-8.19 |
C4H10S | Methylpropylthioether | -19.50 |
1.65 |
2.62 |
-4.18 |
0.05 |
-2.88 |
0.94 |
-8.33 |
C5H10S | Cyclopentanthiol | -11.40 |
-4.93 |
-7.48 |
-4.67 |
-3.40 |
-9.35 |
-6.43 |
-10.68 |
C5H10S | Thiacyclohexane | -15.12 |
-0.79 |
-2.71 |
-6.06 |
-0.66 |
-8.81 |
-2.76 |
-12.97 |
C6H6S | Thiophenol | 26.90 |
-3.80 |
-2.84 |
1.33 |
0.70 |
-1.24 |
-0.84 |
-3.55 |
C6H12S | Cyclohexanethiol | -22.96 |
-0.68 |
-3.39 |
-1.60 |
1.15 |
-7.53 |
1.39 |
-2.92 |
C6H14S | 2,3-Dimethyl-2-butanethiol | -35.34 |
2.09 |
-1.45 |
4.62 |
10.68 |
8.87 |
26.79 |
21.74 |
C6H14S | 2-Methyl-2-pentanethiol | -35.37 |
0.72 |
-2.45 |
4.30 |
7.89 |
4.82 |
18.56 |
14.23 |
C6H14S | Butyl ethyl sulfide | -30.30 |
1.92 |
1.78 |
-1.80 |
2.31 |
-5.17 |
1.55 |
-8.23 |
C6H14S | Methyl pentyl sulfide | -29.10 |
1.16 |
2.25 |
-4.57 |
-1.19 |
-6.99 |
1.11 |
-8.20 |
C7H8S | Methyl phenyl sulfide | 23.25 |
-2.10 |
-0.39 |
-3.51 |
-0.09 |
-2.23 |
0.61 |
-7.65 |
C7H8S | Toluenethiol | 23.60 |
-3.33 |
-2.71 |
-0.97 |
1.35 |
-1.29 |
0.16 |
-3.42 |
C7H14S | 3(tert-Butyl)-1-propene | -11.10 |
-0.13 |
-3.72 |
0.79 |
9.48 |
6.40 |
17.12 |
7.30 |
C7H16S | 1-Heptanethiol | -35.73 |
-0.30 |
0.51 |
1.29 |
-0.07 |
-9.11 |
2.16 |
-1.39 |
C8H10S | Benzyl methyl sulfide | 19.00 |
-0.98 |
0.06 |
-5.71 |
0.43 |
-1.85 |
0.93 |
-8.46 |
C8H10S | Ethyl phenyl sulfide | 18.40 |
-2.68 |
-2.28 |
-1.76 |
1.81 |
-3.57 |
0.11 |
-8.58 |
C8H18S | Di-tert-butyl sulfide | -45.05 |
-1.15 |
-8.11 |
2.28 |
11.68 |
11.16 |
31.46 |
21.37 |
C8H18S | Diisobutyl sulfide | -42.90 |
3.81 |
2.77 |
-0.56 |
5.59 |
-0.96 |
14.58 |
3.00 |
C12H10S | Diphenyl sulfide | 55.30 |
-1.10 |
-1.28 |
-1.34 |
3.76 |
-2.07 |
0.19 |
-8.62 |
CNHS | Hydrogen isothiocyanate | 30.00 |
1.99 |
6.17 |
1.24 |
9.52 |
-2.65 |
23.40 |
13.40 |
C2NH3S | Methyl isothiocyanate | 27.10 |
3.98 |
7.64 |
6.56 |
9.00 |
0.46 |
20.41 |
9.72 |
C2NH3S | Methyl thiocyanate | 38.33 |
-9.45 |
-3.63 |
-10.58 |
-9.40 |
-15.58 |
-4.82 |
-14.52 |
C2NH5S | Ethanethioamide | 2.30 |
3.84 |
0.14 |
-2.74 |
18.03 |
4.95 |
19.20 |
10.01 |
C4NH5S | 4-Methylthiazole | 26.71 |
2.76 |
2.89 |
2.02 |
3.72 |
4.28 |
2.26 |
-4.59 |
C7NH5S | Benzothiazole | 48.80 |
2.76 |
3.16 |
2.03 |
5.17 |
4.99 |
1.28 |
-6.84 |
C7NH8S | Benzenecarbothioamide | 35.33 |
-0.91 |
-2.72 |
-1.07 |
4.74 |
-1.20 |
3.52 |
-2.90 |
C9NH11S | N,N-(Dimethyl)thiobenzamide | 32.53 |
6.42 |
3.75 |
7.15 |
22.29 |
19.45 |
29.42 |
18.15 |
C12NH9S | Phenothiazine | 66.49 |
-13.39 |
-15.51 |
-15.71 |
-4.62 |
-4.51 |
-4.95 |
-15.80 |
CN2H4S | Thiourea | 5.50 |
3.00 |
0.01 |
-9.49 |
20.49 |
4.35 |
23.51 |
12.48 |
C5N2H12S | Tetramethylthiourea | 5.47 |
9.08 |
5.17 |
9.51 |
22.55 |
27.56 |
38.91 |
25.66 |
C10N5H19S | 4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri | 1.60 |
3.63 |
10.56 |
-0.53 |
5.06 |
44.48 |
13.87 |
3.09 |
SO | Sulfur monoxide (triplet) | 1.20 |
-0.87 |
-6.34 |
-7.03 |
-14.83 |
-12.73 |
1.76 |
2.95 |
HSO | HOS | 5.00 |
-11.72 |
-16.48 |
-19.24 |
-20.50 |
-17.68 |
-10.13 |
-18.75 |
CSO | Carbon oxysulfide | -33.85 |
9.23 |
8.18 |
8.65 |
10.09 |
4.87 |
22.66 |
10.94 |
C2H2SO | Ethyne sulfenic acid | 24.40 |
-0.57 |
-0.02 |
-15.01 |
-20.63 |
-19.05 |
-1.33 |
-8.37 |
C2H4SO | Thiolacetic acid | -43.50 |
-2.64 |
-4.71 |
5.48 |
4.60 |
4.28 |
6.91 |
2.17 |
C2H6SO | Dimethyl sulfoxide | -36.09 |
-1.49 |
3.34 |
-5.24 |
-2.73 |
-3.31 |
2.47 |
40.01 |
C4H8SO | S-Ethylthioacetate | -54.50 |
0.13 |
-2.83 |
3.52 |
7.99 |
4.69 |
8.41 |
-2.44 |
C4H10SO | Diethyl sulfoxide | -49.10 |
1.95 |
6.11 |
3.12 |
3.47 |
-2.48 |
5.35 |
41.37 |
C6H6SO | Benzenesulfenic acid | -8.10 |
-0.67 |
-1.93 |
-4.07 |
-7.65 |
-9.26 |
3.42 |
-4.59 |
C6H14SO | Dipropyl sulfoxide | -60.90 |
5.00 |
8.65 |
6.25 |
5.26 |
-3.85 |
8.51 |
43.73 |
C12H8SO | Phenoxathiin | 30.07 |
-11.94 |
-11.26 |
-7.41 |
1.12 |
1.71 |
-7.99 |
-19.28 |
C12H10SO | Diphenyl sulfoxide | 25.60 |
-2.04 |
4.48 |
0.45 |
6.16 |
-3.36 |
-1.45 |
40.43 |
C13H8SO | Thioxanthone | 22.50 |
-4.06 |
-3.48 |
-2.68 |
5.35 |
1.85 |
2.65 |
-6.43 |
C8N2H20SO | Bis-diethylamine sulfoxide | -66.20 |
6.01 |
11.40 |
3.16 |
-3.74 |
8.07 |
33.99 |
66.45 |
SO2 | Sulfur dioxide | -71.00 |
5.80 |
8.09 |
26.17 |
20.22 |
23.96 |
24.16 |
75.42 |
H2SO2 | S(OH)2 | -67.00 |
6.79 |
5.05 |
-8.24 |
-19.27 |
-15.04 |
5.80 |
-1.96 |
C2H6SO2 | Dimethyl sulfone | -89.10 |
-2.65 |
-5.06 |
-6.50 |
12.72 |
18.74 |
3.36 |
142.74 |
C3H8SO2 | Methylethyl sulfone | -97.60 |
2.36 |
0.41 |
1.23 |
18.94 |
21.75 |
6.14 |
144.62 |
C4H6SO2 | 2,5-Dihydrothiophene sulfone | -61.10 |
-7.13 |
-11.22 |
-3.82 |
11.24 |
14.04 |
-6.00 |
131.51 |
C4H6SO2 | Divinyl sulfone | -36.00 |
-7.18 |
-6.21 |
-13.60 |
10.69 |
10.59 |
-15.27 |
137.35 |
C4H10SO2 | Diethyl sulfone | -102.50 |
3.78 |
2.33 |
5.38 |
21.57 |
21.17 |
5.39 |
143.00 |
C4H10SO2 | Methyl-i-propyl sulfone | -103.60 |
3.04 |
1.25 |
3.95 |
21.95 |
23.92 |
11.75 |
148.82 |
C5H12SO2 | Methyl n-butyl sulfone | -109.87 |
4.48 |
2.59 |
3.62 |
20.45 |
20.35 |
9.47 |
147.43 |
C5H12SO2 | Methyl-t-butyl sulfone | -113.10 |
6.41 |
4.22 |
8.29 |
28.29 |
31.29 |
25.46 |
160.74 |
C6H14SO2 | Di-n-propyl sulfone | -111.92 |
3.33 |
1.47 |
5.03 |
20.17 |
16.93 |
6.29 |
142.99 |
C6H14SO2 | Ethyl-t-butyl sulfone | -117.44 |
7.02 |
5.36 |
12.07 |
29.66 |
30.26 |
24.67 |
159.07 |
C7H16SO2 | Diethoxy ethylthiomethane | -104.40 |
1.90 |
-5.72 |
5.65 |
10.70 |
-3.94 |
8.27 |
-6.23 |
C8H10SO2 | Benzyl methyl sulfone | -65.00 |
1.32 |
-0.58 |
1.31 |
20.27 |
22.84 |
7.79 |
144.39 |
C8H10SO2 | p-Tolyl methyl sulfone | -65.27 |
-4.30 |
-6.01 |
-8.79 |
14.25 |
17.17 |
-1.36 |
144.24 |
C8H18SO2 | Di-i-butyl sulfone | -128.00 |
10.54 |
9.33 |
19.14 |
31.04 |
28.25 |
26.40 |
159.69 |
C8H18SO2 | Di-n-butyl sulfone | -122.20 |
3.14 |
1.82 |
5.32 |
19.74 |
13.53 |
7.24 |
143.82 |
C8H18SO2 | Di-tert-butyl sulfone | -130.60 |
10.66 |
8.58 |
21.18 |
38.12 |
41.65 |
49.26 |
178.88 |
C8H18SO2 | Diisobutyl sulfone | -128.02 |
8.08 |
3.91 |
10.08 |
27.60 |
24.40 |
24.98 |
160.15 |
C10H12SO2 | (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene | -49.90 |
-6.50 |
-7.48 |
-11.35 |
13.61 |
13.49 |
-9.64 |
142.34 |
C10H12SO2 | 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene | -47.00 |
-8.22 |
-7.24 |
-10.11 |
14.68 |
15.34 |
-8.53 |
142.79 |
C11H14SO2 | 2-Butenyl p-tolyl sulfone | -57.50 |
-3.26 |
-4.21 |
-2.37 |
18.60 |
18.15 |
-1.41 |
142.48 |
C11H14SO2 | 2-Methyl-2-propenyl p-tolyl sulfone | -57.70 |
-3.42 |
-5.72 |
-2.34 |
20.56 |
21.33 |
3.55 |
146.74 |
C11H14SO2 | 3-Butenyl p-tolyl sulfone | -54.00 |
-1.51 |
-2.83 |
-1.64 |
20.41 |
18.36 |
1.28 |
145.75 |
C12H10SO2 | Diphenyl sulfone | -28.38 |
2.01 |
2.97 |
-2.76 |
22.40 |
19.32 |
-4.60 |
147.55 |
C3NH7SO2 | Cysteine | -86.10 |
-3.06 |
-5.00 |
-6.43 |
-2.62 |
-9.20 |
0.68 |
-4.39 |
C5NH11SO2 | Methionine | -98.83 |
0.86 |
-0.18 |
-10.27 |
-2.25 |
-10.25 |
2.97 |
-6.45 |
SO3 | Sulfur trioxide | -94.60 |
-6.85 |
0.98 |
0.69 |
-10.18 |
-2.73 |
-10.77 |
153.06 |
HSO3 | HOSO2(-) | -166.00 |
6.51 |
8.03 |
14.59 |
-2.42 |
0.98 |
12.37 |
75.36 |
H2SO3 | H2SO3 | -127.00 |
-6.00 |
0.30 |
-4.53 |
-16.86 |
-23.58 |
6.01 |
52.45 |
C2H6SO3 | Dimethyl sulfite | -115.50 |
-4.22 |
-8.87 |
-1.74 |
-14.14 |
-23.89 |
3.19 |
50.29 |
C3H8SO3 | (CH3O)(C2H5O)SO | -125.20 |
-2.97 |
-7.39 |
1.16 |
-9.54 |
-20.22 |
7.76 |
55.17 |
C4H10SO3 | Diethyl sulfite | -131.90 |
-4.44 |
-7.98 |
1.51 |
-8.20 |
-19.58 |
9.24 |
56.57 |
C6H14SO3 | Dipropyl sulfite | -140.50 |
-6.63 |
-9.22 |
0.07 |
-10.03 |
-24.63 |
8.48 |
55.60 |
C8H18SO3 | Di-n-butyl sulfite | -149.40 |
-6.01 |
-8.21 |
0.04 |
-10.44 |
-28.23 |
7.74 |
54.78 |
H2SO4 | Sulfuric acid | -175.70 |
-2.17 |
7.68 |
-8.84 |
-12.41 |
-10.61 |
-6.26 |
162.58 |
C2H6SO4 | Dimethyl sulfate | -164.20 |
0.95 |
-1.09 |
-3.19 |
-7.92 |
-10.57 |
-10.44 |
158.65 |
C3H9SO4 | (CH3O)3SO | -164.10 |
14.79 |
1.86 |
3.28 |
4.06 |
-12.42 |
11.96 |
123.00 |
C4H10SO4 | Diethyl sulfate | -180.70 |
1.22 |
-0.67 |
0.26 |
-0.51 |
-5.02 |
-2.89 |
166.74 |
C6H14SO4 | Dipropyl sulfate | -189.30 |
0.06 |
-1.61 |
-1.21 |
-1.83 |
-10.25 |
-4.17 |
163.92 |
C8H18SO4 | Di-n-butyl sulfate | -198.10 |
-2.72 |
-2.40 |
-2.75 |
-7.45 |
-15.66 |
-4.80 |
162.79 |
SF | Sulfur fluoride | -4.10 |
1.67 |
-2.57 |
-5.13 |
-8.18 |
-16.48 |
-6.93 |
4.52 |
SO2F | SO2F | -87.20 |
-20.15 |
-17.40 |
-12.74 |
-17.40 |
-25.57 |
-23.66 |
90.69 |
HSO3F | Fluorosulfonic acid (HOSO2F) | -180.00 |
-1.18 |
6.03 |
-0.47 |
-6.41 |
-11.73 |
-6.67 |
183.92 |
SF2 | Sulfur difluoride | -70.90 |
2.02 |
-3.15 |
-9.25 |
-20.97 |
-31.18 |
-13.72 |
17.93 |
SOF2 | Thionyl fluoride | -130.00 |
2.25 |
2.95 |
4.98 |
-8.21 |
-26.23 |
-7.27 |
84.24 |
SO2F2 | Sulfuryl fluoride | -181.30 |
-0.44 |
3.79 |
5.52 |
-3.03 |
-14.61 |
-8.24 |
203.20 |
SF3 | Sulfur trifluoride | -120.20 |
4.88 |
-10.19 |
9.67 |
-13.69 |
-36.96 |
-2.32 |
78.05 |
SOF3 | SOF3 | -137.20 |
-28.06 |
-31.57 |
-34.67 |
-42.38 |
-72.34 |
-40.76 |
110.56 |
C4H5SOF3 | S-Ethyl trifluorothioacetic acid | -194.90 |
-0.94 |
-5.12 |
-0.80 |
8.29 |
3.21 |
15.08 |
0.98 |
SF4 | Sulfur tetrafluoride | -182.40 |
2.77 |
-7.37 |
15.95 |
1.35 |
-42.36 |
4.20 |
134.45 |
SOF4 | Sulfur oxide tetrafluoride | -207.00 |
-20.83 |
-25.57 |
-18.40 |
-29.33 |
-46.94 |
-19.95 |
240.51 |
SF5 | Sulfur pentafluoride | -217.10 |
8.99 |
-6.20 |
-9.64 |
-15.42 |
-63.27 |
4.00 |
208.11 |
SF5 | Sulfur pentafluoride, anion | -291.00 |
7.08 |
-8.86 |
11.23 |
-12.02 |
-34.93 |
3.88 |
159.34 |
HSOF5 | SF5OH | -289.90 |
-3.85 |
-13.36 |
-9.35 |
-15.20 |
-41.95 |
8.30 |
302.85 |
SF6 | Sulfur hexafluoride | -291.40 |
0.02 |
-10.63 |
-3.70 |
-13.19 |
-39.41 |
6.94 |
320.58 |
PS | Phosphorus monosulfide | 42.20 |
12.11 |
-39.54 |
-13.73 |
-3.50 |
-2.71 |
-11.09 |
-2.69 |
S2 | Sulfur dimer | 30.80 |
1.25 |
6.29 |
2.44 |
-2.12 |
-6.43 |
-1.40 |
3.96 |
HS2 | HS2 | 22.10 |
-1.59 |
-8.52 |
4.94 |
3.15 |
3.37 |
-1.58 |
5.78 |
H2S2 | Hydrogen disulfide | 3.71 |
-1.52 |
-2.01 |
3.35 |
4.94 |
4.84 |
-2.09 |
2.77 |
CS2 | Carbon disulfide | 28.00 |
11.55 |
20.09 |
2.96 |
8.92 |
-10.52 |
20.26 |
8.91 |
CH4S2 | CH3SSH | -0.90 |
-1.42 |
-1.15 |
-1.43 |
2.63 |
2.84 |
-1.67 |
-3.31 |
C2H6S2 | (CH3)2S=S | 4.00 |
-1.18 |
-1.30 |
0.66 |
14.67 |
11.19 |
8.76 |
28.79 |
C2H6S2 | 1,2-Ethanedithiol | -2.30 |
-0.28 |
-1.49 |
1.39 |
3.46 |
-1.01 |
2.88 |
-4.06 |
C2H6S2 | 2,3-Dithiabutane | -5.60 |
-0.99 |
0.10 |
-5.80 |
0.81 |
1.42 |
-0.98 |
-9.21 |
C2H6S2 | CH3SCH2SH | 0.10 |
-0.83 |
2.58 |
-6.74 |
-2.78 |
-3.82 |
0.25 |
-11.29 |
C2H6S2 | Ethanedithiol-1,2 | -2.20 |
-0.38 |
-1.58 |
1.30 |
3.36 |
-1.10 |
2.79 |
-4.15 |
C3H8S2 | Propane-1,3-dithiol | -7.00 |
-0.54 |
-1.61 |
1.32 |
3.15 |
-2.88 |
2.99 |
-4.09 |
C4H10S2 | (C2H5S)2 | -17.80 |
0.04 |
-1.42 |
-0.78 |
6.79 |
1.08 |
0.39 |
-9.09 |
C4H10S2 | 1,4-Butanedithiol | -12.00 |
-0.99 |
-2.12 |
0.89 |
2.25 |
-5.18 |
3.07 |
-4.06 |
C6H14S2 | 3,6-Dithiaoctane | -19.83 |
1.75 |
-1.10 |
-6.71 |
3.78 |
-6.17 |
1.56 |
-17.81 |
C6H14S2 | Dipropyl disulfide | -28.04 |
0.34 |
-1.04 |
-0.39 |
6.50 |
-2.08 |
1.68 |
-8.41 |
C6H14S2 | Ethyl tert-butyl disulfide | -32.80 |
-0.08 |
-4.68 |
2.26 |
13.28 |
8.43 |
16.94 |
5.61 |
C7H16S2 | Isopropyl tert-butyl disulfide | -39.90 |
-0.26 |
-6.21 |
4.03 |
16.28 |
10.84 |
22.50 |
10.34 |
C8H18S2 | Di-tert-butyl disulfide | -47.80 |
0.32 |
-7.22 |
5.82 |
20.05 |
15.99 |
34.42 |
20.90 |
C8H18S2 | Dibutyldisulfide | -37.85 |
0.03 |
-1.23 |
-0.60 |
5.48 |
-6.00 |
2.08 |
-8.08 |
C12H10S2 | Diphenyl disulfide | 58.20 |
-8.42 |
-7.82 |
0.33 |
6.70 |
-0.50 |
-3.36 |
-14.03 |
C7NH15S2 | Diisopropyldithiocarbamic acid | -4.28 |
5.08 |
-0.95 |
9.17 |
18.84 |
15.60 |
45.26 |
30.88 |
C7NH15S2 | Dipropyldithiocarbamic acid | -3.63 |
-2.45 |
-4.96 |
3.39 |
13.72 |
3.82 |
28.78 |
12.91 |
C2N2S2 | S2(CN)2 | 82.30 |
-11.07 |
-3.59 |
-2.11 |
-3.99 |
-18.20 |
-1.57 |
-11.85 |
C2N2S2 | Thiocyanogen | 82.30 |
-4.91 |
5.82 |
-9.71 |
-9.69 |
-24.65 |
21.66 |
0.07 |
C8N2H20S2 | Bis-diethylamino disulfide | -16.80 |
-5.44 |
-8.87 |
-0.99 |
-18.85 |
1.99 |
40.73 |
8.63 |
C3H4S2O | 1,3-Dithiolan-2-one | -30.10 |
0.23 |
-4.33 |
0.68 |
8.50 |
2.03 |
4.70 |
-14.44 |
C6N2H12S2O3 | CYS-CYS | -122.30 |
-10.25 |
-13.60 |
-11.19 |
0.78 |
-4.87 |
14.28 |
4.07 |
C12H10S2O4 | Diphenyl disulfone | -115.04 |
35.62 |
43.55 |
110.55 |
89.40 |
105.21 |
74.29 |
289.09 |
S2F2 | FSSF | -68.40 |
-2.21 |
-10.69 |
5.87 |
-5.43 |
-18.40 |
-2.69 |
27.11 |
S2F2 | SSF2 | -95.94 |
27.06 |
20.39 |
42.69 |
39.83 |
15.80 |
25.54 |
103.88 |
S3 | Sulfur, trimer (open chain) | 33.90 |
-1.85 |
-3.61 |
42.65 |
-2.55 |
-3.09 |
18.50 |
28.69 |
HS3 | HS3 | 25.30 |
-1.32 |
-11.82 |
5.34 |
-36.25 |
-36.89 |
-0.28 |
7.03 |
HS3 | Hydrogen trisulfide | 7.30 |
15.25 |
6.66 |
24.15 |
-18.26 |
-18.82 |
17.84 |
27.10 |
C2H6S3 | 2,3,4-Trithiapentane | -3.00 |
-3.50 |
-2.26 |
-6.75 |
-3.83 |
-1.68 |
-2.41 |
-10.27 |
C3H2S3 | 1,3-Dithiol-2-thione | 60.50 |
-10.18 |
-2.09 |
-14.74 |
-1.97 |
-23.12 |
-9.63 |
-24.19 |
C3H4S3 | 1,3-Dithiolan-2-thione | 22.70 |
9.24 |
15.20 |
0.86 |
17.61 |
-2.70 |
7.09 |
-11.35 |
C7H4S3 | 1,3-Benzodithiole-2-thione | 57.84 |
1.24 |
9.30 |
0.00 |
14.88 |
-6.72 |
1.76 |
-14.64 |
C7H4S3 | 3H-1,2-Benzodithiole-3-thione | 60.00 |
0.90 |
-0.91 |
0.43 |
20.36 |
1.56 |
6.39 |
-9.28 |
C7H8S3 | 4,5-Tetramethylene-1,3-dithiol-2-thione | 29.54 |
0.45 |
5.81 |
-1.64 |
13.18 |
-13.73 |
-0.66 |
-17.77 |
S4 | Sulfur tetramer | 32.70 |
16.56 |
10.23 |
11.39 |
0.07 |
-22.87 |
9.26 |
13.13 |
S4 | Sulfur, tetramer (open chain) | 34.80 |
14.28 |
-0.94 |
35.95 |
-28.20 |
-27.28 |
56.08 |
40.75 |
H2S4 | Hydrogen tetrasulfide | 10.57 |
4.49 |
8.01 |
33.57 |
-10.91 |
-7.47 |
-6.25 |
-0.01 |
S5 | Sulfur, pentamer | 26.10 |
6.85 |
2.57 |
3.96 |
20.71 |
6.65 |
2.20 |
5.96 |
H2S5 | Hydrogen pentasulfide | 13.84 |
-8.57 |
-8.31 |
0.77 |
-7.44 |
-4.36 |
-7.44 |
-0.60 |
S6 | Sulfur, hexamer | 24.40 |
0.41 |
-2.56 |
1.82 |
24.29 |
10.76 |
-1.94 |
3.16 |
S8 | S8 | 24.00 |
-11.03 |
-10.78 |
-1.54 |
-5.85 |
-8.74 |
-7.09 |
-0.76 |
Cl | Chlorine, cation 3P(u) | 268.00 |
-0.20 |
-2.10 |
394.08 |
670.49 |
272.28 |
-165.60 |
-7.34 |
Cl | Chlorine, cation | 328.78 |
-32.13 |
-39.53 |
-36.94 |
-46.73 |
-18.56 |
-45.28 |
-1.53 |
Cl | Chlorine, atom | 28.99 |
-0.20 |
-0.03 |
0.00 |
0.00 |
0.00 |
-1.04 |
0.00 |
Cl | Chloride, anion | -55.90 |
-3.96 |
-4.33 |
11.44 |
4.67 |
18.24 |
1.48 |
1.21 |
HCl | Hydrogen chloride | -22.10 |
1.61 |
-9.90 |
-1.82 |
1.63 |
-2.51 |
10.49 |
6.84 |
CCl | Chloromethylidyne | 111.30 |
-10.98 |
-9.92 |
-7.13 |
-7.79 |
-11.25 |
-10.55 |
-4.75 |
CHCl | Chloromethylene | 80.00 |
-5.54 |
-4.06 |
-2.72 |
3.16 |
-2.35 |
-3.06 |
0.94 |
CH3Cl | Methyl chloride | -20.00 |
3.46 |
4.94 |
1.16 |
5.30 |
1.03 |
0.73 |
-2.52 |
CH4Cl | CH3ClH(+) | 189.00 |
2.63 |
-11.96 |
-8.27 |
-6.32 |
1.27 |
8.00 |
19.88 |
C2HCl | Chloroacetylene | 51.10 |
5.85 |
2.32 |
-8.34 |
-4.55 |
-3.36 |
3.38 |
1.44 |
C2H3Cl | Chloroethylene | 8.60 |
-3.33 |
-2.76 |
-2.63 |
1.10 |
-2.75 |
-2.33 |
-3.69 |
C2H5Cl | Chloroethane | -26.80 |
1.27 |
2.94 |
0.40 |
4.71 |
0.61 |
0.53 |
-2.00 |
C3H5Cl | 2-Chloropropene | -5.00 |
-2.57 |
-2.34 |
0.75 |
3.87 |
3.41 |
1.87 |
1.44 |
C3H7Cl | 1-Chloropropane | -31.60 |
0.94 |
2.64 |
-0.01 |
4.15 |
-1.44 |
0.52 |
-2.19 |
C3H7Cl | 2-Chloropropane | -34.60 |
-0.64 |
0.54 |
-0.55 |
4.79 |
3.24 |
4.16 |
2.47 |
C4H9Cl | 1-Chloro-2-methylpropane | -38.10 |
1.09 |
3.07 |
-0.25 |
5.09 |
0.46 |
6.35 |
3.40 |
C4H9Cl | 2-Chloro-2-methylpropane | -43.00 |
-2.25 |
-2.03 |
-2.07 |
5.19 |
8.44 |
11.90 |
11.19 |
C5H11Cl | 1-Chloropentane | -41.80 |
1.11 |
2.93 |
0.21 |
3.51 |
-4.94 |
1.26 |
-1.47 |
C6H5Cl | Chlorobenzene | 13.01 |
0.06 |
0.66 |
1.13 |
3.59 |
1.71 |
0.61 |
0.39 |
C7H7Cl | Benzyl chloride | 4.50 |
2.13 |
4.96 |
1.26 |
6.84 |
2.33 |
2.48 |
-0.24 |
C8H9Cl | 1-Chloro-4-ethylbenzene | -0.90 |
0.59 |
1.45 |
2.05 |
4.53 |
2.58 |
4.17 |
3.91 |
C10H7Cl | 1-Chloronaphthalene | 27.50 |
2.38 |
2.89 |
1.74 |
7.04 |
7.03 |
4.83 |
4.58 |
C10H7Cl | 2-Chloronaphthalene | 32.80 |
-2.66 |
-3.06 |
-3.77 |
0.99 |
0.56 |
-2.08 |
-2.35 |
CNCl | Cyanogen chloride | 31.60 |
1.35 |
0.45 |
-2.26 |
-0.03 |
-6.97 |
3.78 |
1.64 |
C7NH8Cl | 3-Chloro-4-methylaniline | 4.00 |
-2.88 |
-2.45 |
-6.28 |
1.64 |
2.37 |
3.76 |
3.47 |
ClO | Chlorine oxide | 24.19 |
0.49 |
4.15 |
-8.63 |
-10.57 |
14.20 |
-2.67 |
18.14 |
HClO | Hypochlorous acid | -17.80 |
-5.28 |
-0.01 |
-3.13 |
-16.50 |
-3.98 |
-5.55 |
2.12 |
CClO | Carbonyl chloride (COCl) | -15.00 |
-1.80 |
-6.99 |
-14.38 |
-3.41 |
-2.20 |
4.00 |
-2.32 |
C2H3ClO | Acetyl chloride | -58.00 |
-0.45 |
-0.14 |
1.14 |
4.79 |
7.29 |
4.11 |
2.04 |
C6H5ClO | 3-Chlorophenol | -36.60 |
4.67 |
4.85 |
4.84 |
8.08 |
7.30 |
2.51 |
2.27 |
C6H5ClO | 4-Chlorophenol | -34.80 |
3.42 |
4.05 |
3.14 |
6.33 |
5.41 |
0.47 |
0.19 |
C7H5ClO | 2-Chlorobenzaldehyde | -15.10 |
-0.42 |
2.48 |
-2.20 |
-0.98 |
0.64 |
0.82 |
0.48 |
C7H5ClO | Benzoyl chloride | -26.10 |
3.24 |
4.62 |
1.42 |
7.63 |
10.26 |
4.97 |
2.60 |
NClO | Nitrosyl chloride | 12.36 |
5.30 |
8.39 |
-15.38 |
-7.90 |
-7.71 |
-8.58 |
-16.59 |
ClO2 | Chlorine dioxide | 25.00 |
16.69 |
14.27 |
19.15 |
-23.55 |
80.87 |
1.34 |
110.99 |
C2H3ClO2 | Chloroacetic acid | -104.00 |
1.58 |
2.98 |
0.97 |
2.51 |
-2.20 |
0.87 |
-1.26 |
C7H5ClO2 | 2-Chlorobenzoic acid | -77.70 |
4.47 |
5.38 |
5.35 |
8.03 |
7.51 |
9.53 |
10.27 |
C7H5ClO2 | 3-Chlorobenzoic acid | -81.70 |
7.29 |
8.22 |
5.81 |
9.31 |
7.40 |
9.29 |
9.08 |
C7H5ClO2 | 4-Chlorobenzoic acid | -81.50 |
6.36 |
7.03 |
5.18 |
8.81 |
6.78 |
8.76 |
8.68 |
NClO2 | Nitryl chloride | 2.90 |
3.79 |
-0.27 |
-8.36 |
-15.90 |
11.67 |
21.06 |
14.37 |
ClO3 | O3Cl | 43.10 |
15.74 |
-3.77 |
37.37 |
-64.10 |
122.02 |
-4.34 |
110.91 |
ClO4 | O4Cl(-) | -81.00 |
-1.73 |
8.17 |
83.47 |
-47.15 |
247.46 |
0.53 |
319.88 |
HClO4 | HOClO3 | 1.20 |
6.80 |
15.14 |
15.59 |
-27.39 |
222.42 |
2.43 |
276.75 |
ClF | Chlorine fluoride | -12.10 |
-8.03 |
-4.64 |
-2.09 |
-9.60 |
1.56 |
-12.59 |
20.29 |
HClF | Hydrogen chloride fluoride, anion | -142.00 |
7.79 |
0.79 |
10.32 |
5.31 |
23.62 |
19.10 |
15.82 |
CH2ClF | Fluorochloromethane | -62.60 |
4.60 |
1.80 |
1.71 |
5.03 |
-2.75 |
-4.91 |
-5.40 |
ClOF | OFCl | 12.90 |
-4.35 |
3.67 |
7.79 |
-15.13 |
42.95 |
-19.26 |
82.06 |
CClOF | Carbonyl fluoride chloride | -102.00 |
8.51 |
6.82 |
10.05 |
8.37 |
9.98 |
9.38 |
9.74 |
ClO2F | O2FCl | -8.00 |
34.64 |
17.05 |
22.42 |
-48.47 |
178.22 |
1.48 |
227.49 |
ClO2F | FClO2(-) | -60.90 |
-9.46 |
-17.87 |
1.65 |
-38.37 |
100.78 |
-0.98 |
138.05 |
ClO3F | Perchloryl fluoride | -5.12 |
28.67 |
30.39 |
30.70 |
19.63 |
251.58 |
10.95 |
328.37 |
ClF2 | ClF2 | -25.00 |
13.93 |
16.07 |
19.59 |
19.04 |
39.03 |
-2.36 |
77.58 |
CHClF2 | Difluorochloromethane | -115.60 |
4.36 |
0.75 |
2.51 |
5.87 |
1.33 |
-1.15 |
1.16 |
NClF2 | NClF2 | 4.40 |
-2.69 |
-4.98 |
-13.58 |
-15.92 |
0.75 |
-7.13 |
-7.59 |
ClF3 | Chlorine trifluoride | -38.00 |
6.85 |
7.09 |
1.12 |
15.90 |
58.19 |
-3.31 |
116.69 |
CClF3 | Trifluorochloromethane | -169.20 |
0.56 |
-2.45 |
0.30 |
-0.08 |
6.51 |
4.59 |
9.56 |
C2ClF3 | Chlorotrifluoroethene | -132.70 |
4.97 |
2.29 |
6.21 |
7.35 |
3.85 |
0.91 |
1.73 |
ClF5 | Chlorine pentafluoride | -54.00 |
-5.39 |
-13.09 |
6.15 |
1.01 |
146.95 |
3.30 |
261.68 |
C2ClF5 | Chloropentafluoroethane | -266.30 |
-1.90 |
-3.74 |
0.57 |
1.55 |
10.52 |
15.59 |
18.58 |
C6ClF5 | Chloropentafluorobenzene | -193.50 |
-8.28 |
-10.04 |
-1.80 |
1.19 |
0.63 |
-8.70 |
-8.42 |
C9H4ClOF15 | 1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty | -810.68 |
4.50 |
4.25 |
14.79 |
24.28 |
40.63 |
84.72 |
84.89 |
C9H4ClOF15 | 1,1,2-Trifluoro-2-chloroethyl perfluoroheptylet | -810.70 |
6.56 |
3.91 |
15.15 |
24.99 |
40.15 |
83.06 |
82.87 |
PCl | Phosphorus chloride | 25.60 |
22.26 |
5.16 |
-12.87 |
-6.76 |
-15.05 |
-0.04 |
-8.17 |
PClO | Phosphorus monoxide monochloride | -64.70 |
8.07 |
6.13 |
-5.19 |
-11.71 |
-0.41 |
-8.05 |
-10.11 |
SCl | SCl | 41.80 |
-12.80 |
-14.09 |
-25.23 |
-15.87 |
-24.90 |
-17.75 |
-26.32 |
CH3SCl | CH3SCl | -10.10 |
2.65 |
3.84 |
-10.72 |
-1.76 |
-7.81 |
0.77 |
-11.12 |
C6H5SCl | C6H5SCl | 25.30 |
-3.91 |
-2.81 |
-11.95 |
-2.19 |
-11.53 |
-3.19 |
-16.32 |
SClO | SOCl | -17.40 |
-7.67 |
-11.26 |
-19.02 |
-15.28 |
-21.50 |
-5.66 |
-0.48 |
HSClO3 | HOSO2Cl | -133.00 |
1.35 |
6.21 |
-1.02 |
-2.54 |
6.79 |
3.19 |
148.56 |
SClF5 | SF5Cl | -248.30 |
5.36 |
-7.03 |
18.36 |
4.83 |
-1.68 |
20.08 |
303.15 |
Cl2 | Chlorine | 0.00 |
4.93 |
-0.42 |
-7.28 |
-11.58 |
-14.17 |
-3.00 |
-10.68 |
HCl2 | Hydrogen dichloride, anion | -100.20 |
-5.15 |
-20.52 |
-7.54 |
-10.82 |
5.79 |
23.48 |
5.40 |
CCl2 | Dichloromethylene | 57.00 |
-13.81 |
-12.77 |
-4.21 |
0.43 |
-8.57 |
-11.96 |
0.61 |
CHCl2 | CHCl2(+) | 212.00 |
9.98 |
-1.04 |
3.36 |
-11.00 |
-2.95 |
-6.79 |
14.09 |
CH2Cl2 | Dichloromethane | -22.96 |
4.75 |
5.09 |
1.78 |
5.80 |
-2.91 |
-1.82 |
-5.09 |
C2Cl2 | Dichloroacetylene | 51.00 |
6.61 |
-0.06 |
-11.77 |
-9.00 |
-9.43 |
1.71 |
-2.43 |
C2H2Cl2 | 1,1-Dichloroethylene | 0.60 |
-0.44 |
-1.92 |
0.71 |
2.48 |
-0.68 |
-1.01 |
-0.63 |
C2H2Cl2 | cis-Dichloroethylene | 1.00 |
-0.75 |
-0.08 |
-0.38 |
2.96 |
-4.34 |
-1.05 |
-3.67 |
C2H2Cl2 | trans-1,2-Dichloroethylene | 1.10 |
-1.28 |
-2.50 |
-1.73 |
2.43 |
-4.57 |
-2.44 |
-4.86 |
C2H2Cl2 | trans-Dichloroethylene | 1.20 |
-1.38 |
-2.60 |
-1.83 |
2.33 |
-4.67 |
-2.54 |
-4.96 |
C2H4Cl2 | 1,1-Dichloroethane | -30.50 |
-1.06 |
-0.48 |
-1.15 |
3.94 |
-0.63 |
-0.39 |
-2.07 |
C2H4Cl2 | trans-1,2-Dichloroethane | -30.30 |
0.38 |
0.68 |
-3.37 |
5.59 |
-3.55 |
-0.98 |
-6.12 |
C3H6Cl2 | 1,2-Dichloropropane | -38.90 |
-1.51 |
-0.59 |
-3.72 |
6.69 |
0.27 |
4.34 |
-0.24 |
C6H4Cl2 | 1,2-Dichlorobenzene | 7.89 |
-2.03 |
-0.31 |
0.25 |
3.17 |
1.25 |
0.78 |
0.58 |
C6H4Cl2 | 1,3-Dichlorobenzene | 6.72 |
-2.31 |
-2.58 |
-0.41 |
3.40 |
1.39 |
0.04 |
-0.24 |
C6H4Cl2 | 1,4-Dichlorobenzene | 5.88 |
-1.54 |
-1.72 |
0.19 |
4.16 |
2.01 |
0.69 |
0.43 |
Cl2O | Chlorine monoxide | 21.00 |
-16.11 |
-12.47 |
-11.89 |
-37.26 |
-1.54 |
-4.98 |
10.29 |
CCl2O | Carbonyl chloride | -52.60 |
4.74 |
2.14 |
2.60 |
3.50 |
5.24 |
2.44 |
-0.06 |
Cl2O2 | Cl2O2 | 29.70 |
-15.04 |
-13.68 |
-10.88 |
-27.42 |
3.69 |
7.30 |
12.02 |
C2Cl2O2 | Oxalyl chloride | -80.25 |
4.26 |
3.96 |
1.71 |
3.64 |
11.67 |
4.09 |
0.96 |
C3NH5Cl2O2 | 1,1-Dichloro-1-nitro-propane | -40.20 |
4.71 |
5.75 |
7.46 |
9.39 |
17.41 |
34.83 |
34.85 |
Cl2O7 | Chlorine heptoxide | 65.00 |
-4.42 |
12.48 |
317.54 |
-90.28 |
461.54 |
-7.45 |
558.68 |
C2N4Cl2O8 | 1,1',2,2'-Tetranitro-1,2-dichloroethane | 8.60 |
-8.38 |
-2.01 |
-6.86 |
-7.58 |
35.20 |
97.59 |
93.95 |
C3N4H2Cl2O8 | 1,3-Dichloro-1,1,3,3-tetranitropropane | -17.60 |
3.46 |
9.05 |
5.56 |
9.39 |
46.22 |
112.02 |
108.20 |
CHCl2F | Fluorodichloromethane | -67.70 |
2.41 |
0.59 |
3.36 |
5.70 |
2.45 |
-4.01 |
-1.52 |
CCl2F2 | Difluorodichloromethane | -117.50 |
-2.64 |
-4.36 |
3.69 |
1.42 |
10.45 |
-0.42 |
7.30 |
C2Cl2F4 | 1,2-Dichloro 1,1,2,2-tetrafluoroethane | -223.90 |
1.70 |
0.13 |
13.40 |
14.44 |
29.88 |
22.23 |
32.05 |
PCl2 | Phosphorus dichloride | -21.30 |
4.74 |
-7.35 |
-19.98 |
-19.05 |
-26.50 |
-13.81 |
-28.76 |
C2PH5Cl2 | PCl2(C2H5) | -66.00 |
11.77 |
-2.41 |
-9.22 |
-7.84 |
-5.96 |
-4.35 |
-20.51 |
PCl2O | OPCl2 | -70.90 |
-4.68 |
-4.84 |
-29.29 |
-25.17 |
-16.06 |
-34.18 |
-7.66 |
CPH3Cl2O | Methylphosphonic dichloride | -133.10 |
13.57 |
14.96 |
7.82 |
4.26 |
18.59 |
2.83 |
58.55 |
CPH3Cl2O | Methylphosphonodichloride | -124.10 |
3.27 |
5.59 |
-1.15 |
-4.79 |
9.27 |
-7.64 |
48.66 |
C2PH5Cl2O | Ethylphosphonic dichloride | -136.40 |
11.77 |
13.37 |
9.72 |
6.96 |
20.47 |
0.10 |
54.36 |
SCl2 | Sulfur dichloride | -4.20 |
2.59 |
2.31 |
-18.13 |
-6.75 |
-22.06 |
-4.83 |
-19.66 |
SCl2O | Thionyl chloride | -50.80 |
4.93 |
4.19 |
-13.04 |
3.18 |
-13.53 |
8.15 |
28.61 |
SCl2O2 | Sulfuryl chloride | -86.20 |
2.89 |
4.74 |
7.09 |
5.25 |
16.87 |
7.25 |
130.78 |
S2Cl2 | ClSSCl | -4.00 |
-0.76 |
2.41 |
-14.37 |
-3.68 |
-20.58 |
-3.23 |
-16.81 |
Cl3 | Cl3(-) | -72.50 |
-5.72 |
-19.78 |
-55.79 |
-18.57 |
-18.37 |
2.96 |
-39.90 |
CHCl3 | Chloroform | -24.66 |
4.74 |
3.69 |
2.74 |
3.76 |
-4.37 |
-4.48 |
-4.31 |
C2HCl3 | Trichloroethylene | -2.00 |
-1.60 |
-3.10 |
-1.59 |
-0.36 |
-6.45 |
-3.75 |
-4.43 |
C2H3Cl3 | 1,1,1-Trichloroethane | -35.50 |
-0.81 |
-1.35 |
1.69 |
3.55 |
3.53 |
1.17 |
4.00 |
C2H3Cl3 | 1,2,2-Trichloroethane | -35.42 |
1.71 |
2.59 |
-0.55 |
7.70 |
-1.82 |
1.83 |
-2.40 |
C6H3Cl3 | 1,2,3-Trichlorobenzene | 1.97 |
-2.79 |
-0.14 |
0.56 |
3.67 |
2.12 |
2.30 |
2.36 |
C6H3Cl3 | 1,2,4-Trichlorobenzene | 1.16 |
-3.21 |
-2.47 |
-0.35 |
3.56 |
1.68 |
1.08 |
0.98 |
C6H3Cl3 | 1,3,5-Trichlorobenzene | -0.61 |
-2.68 |
-3.99 |
-0.02 |
4.51 |
2.70 |
1.17 |
1.00 |
C2HCl3O | Trichloroacetaldehyde | -47.00 |
-1.01 |
0.54 |
-2.98 |
-4.73 |
-2.58 |
-5.04 |
-2.38 |
CCl3F | Fluorotrichloromethane | -69.00 |
-1.89 |
-2.77 |
5.51 |
1.64 |
8.06 |
-4.89 |
3.74 |
C2Cl3F3 | 1,1',2-Trichloro-1,2,2'-trifluoroethane | -173.70 |
-1.21 |
-0.52 |
12.52 |
9.29 |
22.31 |
17.14 |
22.83 |
PCl3 | Phosphorus trichloride (+) | 161.30 |
-9.79 |
-16.99 |
-15.19 |
-18.70 |
-17.30 |
-32.57 |
5.32 |
PCl3 | Phosphorus trichloride | -69.00 |
5.40 |
-5.60 |
-13.85 |
-19.48 |
-20.06 |
-12.41 |
-27.45 |
PCl3O | Phosphorus oxychloride | -132.80 |
3.04 |
10.97 |
10.17 |
-7.40 |
14.82 |
-8.28 |
53.17 |
SCl3 | Sulfur trichloride | 8.80 |
-17.84 |
-22.58 |
-63.57 |
-29.63 |
-70.84 |
-12.83 |
-43.15 |
SCl3O | SOCl3 | -47.50 |
2.23 |
-2.27 |
-33.12 |
-0.89 |
-24.86 |
9.03 |
44.71 |
PSCl3 | Phosphorus thiochloride | -69.50 |
1.08 |
-11.20 |
13.12 |
9.27 |
37.19 |
-11.00 |
41.11 |
CCl4 | Carbon tetrachloride | -22.90 |
1.43 |
-0.46 |
2.42 |
-3.09 |
-5.26 |
-9.63 |
-2.62 |
C2Cl4 | Tetrachloroethylene | -2.70 |
-3.76 |
-5.43 |
-3.88 |
-5.42 |
-9.78 |
-6.67 |
-5.33 |
C2H2Cl4 | 1,1,2,2-Tetrachloroethane | -37.20 |
1.13 |
2.85 |
-0.29 |
7.05 |
-2.33 |
2.27 |
-0.57 |
C2H2Cl4 | 1,2,2,2-Tetrachloroethane | -32.42 |
-4.43 |
-2.33 |
-3.01 |
0.49 |
-4.26 |
-2.63 |
-2.13 |
C6H2Cl4 | 1,2,3,4-Tetrachlorobenzene | -6.07 |
-0.86 |
2.63 |
3.33 |
6.39 |
5.37 |
6.29 |
6.78 |
C6H2Cl4 | 1,2,3,5-Tetrachlorobenzene | -8.34 |
0.32 |
1.84 |
4.20 |
7.84 |
6.63 |
6.75 |
7.05 |
C6H2Cl4 | 1,2,4,5-Tetrachlorobenzene | -7.80 |
-0.15 |
1.46 |
3.64 |
7.29 |
5.80 |
6.03 |
6.24 |
C2Cl4O2 | Trichloroacetyl chloride | -60.50 |
-11.76 |
-8.71 |
-4.91 |
-21.54 |
4.94 |
2.76 |
11.50 |
C6Cl4O2 | 2,3,5,6-Tetrachloro-1,4-benzoquinone | -44.40 |
-6.62 |
-5.71 |
-6.96 |
-7.03 |
5.59 |
-1.97 |
-0.35 |
PCl4 | Phosphorus tetrachloride | -55.90 |
-3.65 |
-20.70 |
-60.77 |
-47.53 |
-55.70 |
-39.14 |
-48.80 |
SCl4 | Sulfur tetrachloride | -0.70 |
-7.21 |
-12.95 |
-73.85 |
-19.13 |
-82.03 |
15.11 |
-32.65 |
SCl4O | SOCl4 | -55.70 |
27.26 |
27.96 |
-32.56 |
26.16 |
51.49 |
41.23 |
142.43 |
C2HCl5 | Pentachloroethane | -33.90 |
-4.47 |
0.15 |
-1.82 |
0.45 |
-4.17 |
-0.94 |
0.82 |
C6HCl5 | Pentachlorobenzene | -9.56 |
-2.96 |
1.25 |
2.07 |
4.70 |
4.50 |
6.22 |
7.24 |
C6HCl5O | Pentachlorophenol | -53.80 |
-0.28 |
3.88 |
1.88 |
5.41 |
8.95 |
8.36 |
7.37 |
PCl5 | Phosphorus pentachloride | -86.10 |
21.53 |
-4.46 |
0.01 |
-25.51 |
14.27 |
-4.56 |
44.13 |
SCl5 | Sulfur pentachloride | -8.60 |
7.32 |
1.52 |
-75.78 |
0.67 |
-23.99 |
24.23 |
42.51 |
C2Cl6 | Hexachloroethane | -34.50 |
-5.94 |
1.38 |
0.00 |
-2.02 |
-1.35 |
0.46 |
7.10 |
C6Cl6 | Hexachlorobenzene | -8.60 |
-8.21 |
-1.42 |
-2.09 |
-0.60 |
0.66 |
3.91 |
5.92 |
C6H6Cl6 | gamma Hexachlorocyclohexane | -70.70 |
-5.22 |
3.46 |
-5.79 |
18.18 |
6.33 |
27.98 |
18.21 |
P3N3Cl6 | Hexachloro-1,3,5,2,4,6-triazatriphosphorine | -175.90 |
-12.17 |
8.58 |
-47.11 |
-16.89 |
-24.71 |
-20.93 |
113.21 |
SCl6 | Sulfur hexachloride | 21.90 |
-15.87 |
-5.65 |
0.13 |
-11.63 |
12.86 |
5.80 |
96.39 |
Br | Bromine, cation (Br(+)) | 273.18 |
5.42 |
12.79 |
- |
11.43 |
11.56 |
-8.44 |
28.65 |
Br | Bromine, atom | 26.74 |
-2.62 |
-1.21 |
- |
0.00 |
0.00 |
-0.46 |
0.00 |
Br | Bromide, anion | -52.30 |
-5.59 |
-2.83 |
- |
-3.94 |
31.89 |
1.44 |
14.80 |
HBr | Hydrogen bromide, cation | 261.10 |
-24.00 |
-24.37 |
- |
13.56 |
-12.60 |
-15.20 |
16.48 |
HBr | Hydrogen bromide | -8.71 |
4.63 |
-7.02 |
- |
14.02 |
-1.80 |
11.48 |
12.35 |
CH3Br | Bromomethane | -9.10 |
1.64 |
3.45 |
- |
7.10 |
2.90 |
1.13 |
-1.27 |
C2H3Br | Bromoethylene | 18.71 |
-1.82 |
-1.38 |
- |
5.05 |
-0.78 |
-2.49 |
-2.92 |
C2H5Br | Bromoethane | -15.20 |
1.22 |
2.17 |
- |
3.81 |
2.05 |
-0.18 |
-1.86 |
C3H5Br | 3-Bromopropene | 10.90 |
0.18 |
0.31 |
- |
4.32 |
1.46 |
-0.71 |
-2.10 |
C3H7Br | 1-Bromopropane | -20.50 |
1.44 |
2.30 |
- |
3.77 |
0.52 |
0.32 |
-1.54 |
C3H7Br | 2-Bromopropane | -23.50 |
2.19 |
1.62 |
- |
2.67 |
5.55 |
3.74 |
2.80 |
C6H5Br | Bromobenzene | 25.20 |
0.99 |
0.45 |
- |
5.77 |
1.48 |
-2.04 |
-1.37 |
C10H7Br | 1-Bromonaphthalene | 41.66 |
2.58 |
0.99 |
- |
7.50 |
5.19 |
0.42 |
0.97 |
C10H7Br | 2-Bromonaphthalene | 41.97 |
1.28 |
-0.22 |
- |
6.12 |
3.35 |
-1.72 |
-1.11 |
C12H25Br | 1-Bromo-dodecane | -64.50 |
-0.33 |
1.39 |
- |
-1.10 |
-17.20 |
1.80 |
-0.08 |
C16H33Br | 1-Bromo-hexadecane | -83.70 |
-1.54 |
0.58 |
- |
-3.64 |
-25.44 |
2.10 |
0.22 |
CNBr | Cyanogen bromide | 43.30 |
-3.04 |
-8.24 |
- |
10.32 |
-10.85 |
-3.11 |
-3.31 |
C2N2H3Br | 3-Bromo-3-methyldiazirine | 69.60 |
20.52 |
9.62 |
- |
18.05 |
14.14 |
-2.05 |
-3.37 |
C14N7H21Br | (MeCN)7.Br(-) | 7.00 |
-0.72 |
23.79 |
- |
24.28 |
51.05 |
48.52 |
58.98 |
BrO | Bromine oxide | 30.06 |
2.39 |
-0.30 |
- |
-15.94 |
-0.70 |
-5.04 |
-0.57 |
HBrO | Hypobromous acid | -20.00 |
1.11 |
-1.56 |
- |
-13.95 |
-4.73 |
-4.04 |
-2.74 |
C2H3BrO | Acetyl bromide | -45.60 |
0.47 |
1.03 |
- |
2.03 |
11.23 |
2.90 |
2.33 |
C7H5BrO | Benzoyl bromide | -11.60 |
2.59 |
3.73 |
- |
3.04 |
12.13 |
1.06 |
0.58 |
NBrO | Nitrosyl bromide | 19.63 |
6.07 |
-19.72 |
- |
-13.04 |
1.64 |
-11.65 |
-17.79 |
BrF | Bromine fluoride | -14.00 |
-10.18 |
-11.94 |
- |
-7.25 |
6.78 |
-12.01 |
8.18 |
CHBrF2 | Bromodifluoromethane | -101.60 |
4.17 |
5.82 |
- |
2.20 |
4.71 |
-3.53 |
0.43 |
C2H3BrF2 | 1-Bromo-1,1-difluoroethane | -113.36 |
-0.31 |
3.36 |
- |
3.14 |
15.97 |
6.34 |
11.73 |
BrF3 | Bromine trifluoride | -61.10 |
6.96 |
-7.58 |
- |
13.97 |
82.57 |
14.02 |
83.96 |
CBrF3 | Bromotrifluoromethane | -155.10 |
0.53 |
4.90 |
- |
-2.78 |
10.49 |
1.07 |
8.47 |
C2H2BrF3 | 1-Bromo-2,2,2-trifluoroethane | -166.00 |
2.39 |
0.46 |
- |
6.73 |
3.93 |
13.01 |
10.90 |
BrF5 | Bromine pentafluoride | -102.50 |
25.96 |
21.17 |
- |
26.63 |
183.61 |
25.59 |
207.34 |
C6BrF5 | Bromopentafluorobenzene | -191.30 |
3.23 |
1.93 |
- |
15.17 |
11.44 |
-2.70 |
-0.80 |
PBr | Phosphorus bromide | 43.00 |
3.16 |
-6.86 |
- |
-5.84 |
-13.81 |
-3.28 |
-11.20 |
BrCl | Bromine chloride, cation | 260.00 |
-6.12 |
-9.44 |
- |
-12.38 |
-14.48 |
-19.92 |
5.09 |
BrCl | Bromine chloride | 3.50 |
5.86 |
1.28 |
- |
-6.70 |
-14.13 |
-3.54 |
-12.99 |
CH2BrCl | Bromochloromethane | -4.80 |
-3.12 |
0.04 |
- |
-0.17 |
-7.81 |
-7.36 |
-11.57 |
C2H4BrCl | 1-Bromo-1-chloroethane | -19.40 |
0.52 |
2.95 |
- |
3.46 |
1.84 |
0.94 |
-1.83 |
C9NH5BrClO | 5-Chloro-8-bromo-8-hydroxyquinoline | -3.47 |
3.81 |
4.47 |
- |
8.34 |
13.20 |
-2.44 |
-2.18 |
CBrCl3 | Trichlorobromomethane | -9.30 |
0.01 |
5.76 |
- |
-4.79 |
-5.41 |
-8.51 |
-5.83 |
Br2 | Bromine, cation (Br2(+)) | 253.50 |
-5.02 |
-7.03 |
- |
9.49 |
-7.73 |
-9.96 |
12.53 |
Br2 | Bromine | 7.40 |
1.07 |
-4.90 |
- |
-2.48 |
-12.68 |
-0.74 |
-9.08 |
CH2Br2 | Dibromomethane | -3.53 |
4.32 |
6.33 |
- |
11.38 |
2.50 |
3.22 |
-1.59 |
C2H4Br2 | 1,1-Dibromoethane | -9.80 |
2.09 |
2.34 |
- |
5.16 |
4.18 |
2.92 |
-0.56 |
C4H8Br2 | 1,4-Dibromobutane | -20.55 |
1.37 |
1.11 |
- |
5.77 |
-1.49 |
0.98 |
-2.89 |
CBr2O | Carbonyl bromide | -20.10 |
-7.35 |
-5.62 |
- |
-5.26 |
2.22 |
-8.88 |
-11.54 |
C2Br2F4 | 1,2-Dibromotetrafluoroethane | -189.00 |
-4.27 |
4.51 |
- |
-4.46 |
23.67 |
7.01 |
16.70 |
SBr2 | Sulfur dibromide | -3.00 |
11.95 |
0.03 |
- |
27.86 |
-3.78 |
14.08 |
2.76 |
S2Br2 | Dibromine disulfide | 7.40 |
0.84 |
-8.60 |
- |
14.40 |
-11.82 |
3.29 |
-5.89 |
CHBr3 | Bromoform | 4.40 |
5.09 |
7.99 |
- |
13.13 |
1.94 |
5.76 |
-1.37 |
C2H3Br3 | 1,1,1-Tribromoethane | -1.10 |
0.77 |
1.16 |
- |
5.62 |
5.74 |
6.01 |
0.75 |
C6NH4Br3 | 2,4,6-Tribromoaniline | 38.00 |
-4.83 |
-16.17 |
- |
10.96 |
-2.46 |
-2.09 |
-2.96 |
PBr3 | Phosphorus tribromide | -34.90 |
-0.26 |
-12.05 |
- |
6.73 |
11.53 |
9.68 |
-3.23 |
PBr3O | Phosphorus oxybromide | -97.00 |
-1.88 |
3.08 |
- |
16.75 |
67.95 |
14.42 |
68.32 |
PSBr3 | Phosphorus thiobromide | -67.20 |
20.80 |
11.56 |
- |
59.37 |
111.94 |
42.90 |
85.63 |
C2Br6 | Hexabromoethane | 31.80 |
-7.82 |
-2.86 |
- |
1.35 |
-1.52 |
12.14 |
-2.49 |
I | Iodine, cation | 266.60 |
-25.98 |
-8.38 |
-14.98 |
-28.60 |
1.05 |
-27.03 |
5.24 |
I | Iodine, atom | 25.52 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
I | Iodide, anion | -46.50 |
-12.61 |
3.40 |
-1.22 |
-18.12 |
44.28 |
1.47 |
40.09 |
HI | Hydrogen iodide | 6.30 |
-6.46 |
-4.24 |
19.44 |
22.50 |
1.63 |
16.49 |
9.44 |
CH3I | Methyl iodide | 3.40 |
0.20 |
4.14 |
2.31 |
6.03 |
2.25 |
1.17 |
-1.51 |
C2H5I | Iodoethane | -2.00 |
0.17 |
3.27 |
1.29 |
4.07 |
0.90 |
-0.79 |
-2.50 |
C3H5I | 3-Iodo-1-propene | 23.80 |
-2.79 |
-0.85 |
-0.83 |
3.33 |
-1.39 |
-3.06 |
-4.32 |
C3H5I | E-1-Iodo-1-propene | 22.26 |
-3.48 |
-1.13 |
0.26 |
3.12 |
-2.60 |
-3.74 |
-7.82 |
C3H5I | Z-1-Iodo-1-propene | 20.66 |
-0.83 |
0.52 |
3.44 |
8.54 |
-0.20 |
-1.07 |
-5.45 |
C3H7I | 1-Iodopropane | -7.10 |
0.17 |
3.13 |
1.46 |
4.11 |
-0.78 |
-0.39 |
-2.24 |
C3H7I | 2-Iodopropane | -9.80 |
1.84 |
3.12 |
1.21 |
4.52 |
4.07 |
2.69 |
2.30 |
C4H9I | 1-Butyl iodide | -12.00 |
0.07 |
3.09 |
1.36 |
3.64 |
-2.75 |
-0.21 |
-2.09 |
C4H9I | 2-Iodo-2-methylpropane | -17.20 |
2.67 |
1.39 |
-0.68 |
4.67 |
8.86 |
9.44 |
10.62 |
C6H5I | Iodobenzene | 39.40 |
-0.64 |
0.63 |
0.41 |
5.27 |
-1.35 |
-3.73 |
-7.00 |
C6H11I | Iodocyclohexane | -11.94 |
-1.09 |
-1.80 |
-4.60 |
0.17 |
-8.13 |
-4.12 |
-5.12 |
C7H7I | Benzyl iodide | 25.10 |
4.55 |
6.90 |
6.61 |
12.46 |
5.71 |
4.97 |
3.47 |
C7H7I | m-Iodotoluene | 31.90 |
-3.17 |
-2.03 |
-1.52 |
3.38 |
-1.50 |
-3.90 |
-7.19 |
C7H7I | o-Iodotoluene | 31.70 |
-2.12 |
-1.62 |
-0.51 |
7.07 |
0.06 |
-1.70 |
-4.75 |
C7H7I | ortho Iodotoluene | 31.70 |
-0.84 |
-1.12 |
0.43 |
7.91 |
0.51 |
-0.91 |
-4.12 |
C7H7I | p-Iodotoluene | 29.10 |
-0.18 |
0.64 |
1.21 |
6.18 |
1.18 |
-1.18 |
-4.49 |
C10H7I | 1-Iodonaphthalene | 55.90 |
1.65 |
0.90 |
0.42 |
9.93 |
2.51 |
-0.91 |
-3.99 |
C10H7I | 2-Iodonaphthalene | 56.20 |
-0.29 |
-0.12 |
-1.52 |
5.62 |
0.47 |
-3.43 |
-6.73 |
CNI | Cyanogen iodide | 53.68 |
-0.92 |
0.27 |
1.02 |
9.82 |
-11.14 |
-4.66 |
-14.14 |
IO | Iodine oxide | 41.84 |
-1.20 |
-12.04 |
-13.46 |
-16.80 |
-12.47 |
-7.95 |
-3.48 |
C2H3IO | Acetyl iodide | -30.20 |
3.11 |
0.01 |
3.61 |
0.23 |
9.42 |
3.56 |
3.21 |
C2H5IO | Iodomethyl methyl ether | -29.30 |
1.48 |
-0.72 |
1.39 |
1.54 |
-2.92 |
-2.84 |
-4.03 |
C3H5IO | 1-Iodo-2-propanone | -31.20 |
-4.30 |
-3.28 |
-1.02 |
5.09 |
0.27 |
1.43 |
-1.53 |
C4H7IO | 3-Iodo-2-butanone | -38.20 |
-2.75 |
-1.90 |
-1.49 |
6.84 |
3.41 |
4.51 |
2.83 |
C7H5IO | Benzoyl iodide | 2.52 |
6.17 |
3.95 |
4.35 |
5.91 |
11.95 |
3.27 |
2.57 |
NIO | Nitrosyl iodide | 26.80 |
0.07 |
-19.74 |
-4.61 |
-8.64 |
-0.05 |
-6.82 |
-8.10 |
C7H5IO2 | 2-Iodobenzoic acid | -48.47 |
7.45 |
1.66 |
2.31 |
12.58 |
5.31 |
5.50 |
2.90 |
C7H5IO2 | 3-Iodobenzoic acid | -52.34 |
3.30 |
4.75 |
1.61 |
7.91 |
1.12 |
1.79 |
-1.64 |
C7H5IO2 | 4-Iodobenzoic acid | -51.53 |
2.27 |
3.99 |
1.05 |
7.05 |
0.55 |
1.13 |
-2.15 |
IF | Iodine fluoride | -22.65 |
-4.13 |
-10.03 |
1.81 |
14.65 |
13.54 |
-5.72 |
13.35 |
CIF3 | Trifluoroiodomethane | -140.49 |
0.81 |
-0.60 |
-0.04 |
2.52 |
7.82 |
7.22 |
12.27 |
C2H2IF3 | 1,1,1-Trifluoro-2-iodoethane | -155.05 |
3.82 |
1.68 |
4.58 |
16.14 |
5.52 |
17.19 |
12.84 |
IF5 | Iodine pentafluoride | -200.84 |
-9.93 |
-7.10 |
-0.15 |
-2.10 |
295.27 |
28.45 |
331.69 |
C6IF5 | Pentafluoroiodobenzene | -176.60 |
1.85 |
-0.67 |
6.44 |
19.52 |
8.81 |
-2.46 |
-5.40 |
IF7 | Iodine heptafluoride | -229.70 |
7.27 |
7.28 |
18.28 |
3.97 |
422.92 |
2.89 |
465.77 |
C2H5SI | Iodomethyl methyl sulfide | 6.40 |
0.77 |
6.98 |
-1.53 |
7.40 |
-0.07 |
3.53 |
-8.20 |
ICl | Iodine chloride | 4.57 |
0.48 |
-1.54 |
-4.71 |
6.21 |
-9.18 |
-4.10 |
-11.46 |
ICl | Iodine monochloride | 4.18 |
0.87 |
-1.15 |
-4.32 |
6.60 |
-8.79 |
-3.71 |
-11.07 |
C2H4ICl | 1,2-Chloroiodoethane | -11.40 |
4.06 |
5.64 |
3.29 |
11.03 |
2.33 |
3.52 |
-1.07 |
C4H4ICl | 1-Chloro-4-iodobutadiene | 44.40 |
-12.11 |
-8.75 |
-5.58 |
3.09 |
-10.12 |
-9.11 |
-14.82 |
IBr | Iodine bromide | 9.77 |
1.34 |
-0.14 |
- |
5.88 |
-3.77 |
2.62 |
-2.54 |
C4H4IBr | 1-Bromo-4-iodobutadiene | 57.40 |
-11.27 |
-9.77 |
- |
4.98 |
-9.44 |
-12.14 |
-16.88 |
I2 | Iodine dimer | 14.90 |
-1.36 |
1.65 |
4.62 |
5.84 |
4.93 |
9.32 |
6.32 |
CH2I2 | Diiodomethane | 27.00 |
-1.61 |
2.70 |
0.12 |
6.50 |
-5.52 |
-4.17 |
-10.20 |
C2H2I2 | E-1,2-Diiodoethene | 49.56 |
-4.49 |
-1.67 |
-0.63 |
5.39 |
-5.52 |
-6.76 |
-14.37 |
C2H2I2 | Z-1,2-Diiodoethene | 49.56 |
-2.82 |
-0.38 |
-0.26 |
13.19 |
-6.09 |
-5.97 |
-14.52 |
C2H4I2 | 1,2-Diiodoethane | 17.50 |
-1.26 |
0.78 |
-0.45 |
5.79 |
-1.78 |
-2.40 |
-6.00 |
C3H6I2 | 1,2-Diiodopropane | 8.50 |
2.02 |
2.11 |
1.73 |
10.09 |
3.50 |
3.62 |
1.14 |
C3H6I2 | 1,3-Diiodopropane | 10.80 |
0.05 |
3.60 |
1.68 |
8.04 |
-1.64 |
0.17 |
-3.98 |
C4H8I2 | 1,2-Diiodobutane | 2.90 |
2.34 |
4.35 |
2.15 |
8.99 |
2.43 |
5.17 |
2.41 |
C4H8I2 | 1,4-Diiodobutane | 6.93 |
-1.81 |
1.90 |
-0.02 |
5.88 |
-4.90 |
-1.11 |
-5.07 |
C6H4I2 | 1,2-Diiodobenzene | 60.00 |
-1.83 |
-1.71 |
-1.97 |
13.73 |
-6.04 |
-8.14 |
-15.33 |
C9NH5I2O | 5,7-Diiodo-8-hydroxyquinoline | 52.65 |
-4.35 |
-10.05 |
-11.95 |
4.17 |
-5.82 |
-19.06 |
-28.10 |
C2I2F4 | 1,2 Diiodotetrafluoroethane | -159.30 |
-3.43 |
-5.90 |
7.03 |
19.01 |
24.45 |
19.15 |
26.75 |
CHI3 | Iodoform | 50.40 |
-0.04 |
3.88 |
-0.79 |
10.21 |
-12.60 |
-8.85 |
-18.41 |
La | Lanthanum, cation | 231.30 |
-128.20 |
-128.20 |
-128.20 |
-128.20 |
-128.20 |
- |
- |
La | Lanthanum, atom | 104.50 |
-1.40 |
-1.40 |
-1.40 |
-1.40 |
-1.40 |
- |
- |
LaC3H9 | Trimethyl lanthanum | 27.10 |
-801.11 |
-778.37 |
-848.39 |
-801.67 |
-767.95 |
- |
- |
LaC15H15 | Tricyclopentadienyl lanthanum(III) | 35.90 |
-310.56 |
-657.01 |
-736.01 |
-646.90 |
-656.49 |
- |
- |
LaC4N4 | Lanthanum(II) tetracyanide 2E | 0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
- |
- |
LaN6H18 | La(II)(NH3)6 | 225.60 |
-602.45 |
-657.15 |
-735.96 |
-548.34 |
-632.36 |
- |
- |
LaH12O6 | Lanthanum(III) hexaquo | 283.20 |
-703.06 |
-702.25 |
-778.33 |
-648.94 |
-724.83 |
- |
- |
LaH12O6 | La(II)(H2O)6 2Tg | 0.00 |
50.20 |
41.95 |
0.00 |
0.00 |
42.06 |
- |
- |
LaH12O6 | La(II)(H2O)6 | -6.50 |
-552.27 |
-511.21 |
-681.82 |
-488.98 |
-512.12 |
- |
- |
LaC15H25O8 | La(III)O8 (AQACAL) | -536.10 |
-676.61 |
-732.30 |
-715.20 |
-669.18 |
-673.90 |
- |
- |
LaC12H18O12 | La(III)O9(3-) (PEWJIK) | -717.80 |
-720.43 |
-805.90 |
-738.31 |
-731.23 |
-724.18 |
- |
- |
LaC8N3H18O14 | La(III)O11 (POHDUL) | -490.80 |
-545.50 |
-587.37 |
-660.43 |
-590.19 |
-638.67 |
- |
- |
LaC10N3H20O14 | La(III)O11 (CABLAS) | -478.00 |
-531.35 |
-581.55 |
-646.55 |
-583.59 |
-627.93 |
- |
- |
LaF | Lanthanum(I) fluoride | -16.90 |
-308.93 |
-289.08 |
-278.70 |
-263.73 |
-240.74 |
- |
- |
LaOF | Lanthanum(III) oxide fluoride | -138.80 |
-854.72 |
-402.56 |
-639.38 |
-701.49 |
-683.14 |
- |
- |
LaF3 | Lanthanum(III) trifluoride | -288.30 |
-648.39 |
-618.31 |
-572.77 |
-538.41 |
-465.32 |
- |
- |
LaF4 | Lanthanum(III) tetrafluoride, anion | -477.50 |
-620.34 |
-597.20 |
-525.78 |
-488.82 |
-386.58 |
- |
- |
LaF6 | Lanthanum(III) hexafluoride | -388.00 |
-730.69 |
-733.61 |
-595.81 |
-568.81 |
-395.31 |
- |
- |
LaCl | Lanthanum(I) chloride | 23.20 |
3091.54 |
4801.57 |
-342.60 |
-328.64 |
-319.14 |
- |
- |
LaClO | Lanthanum(III) oxide chloride | -104.60 |
-819.28 |
-447.34 |
-697.15 |
-758.23 |
-756.65 |
- |
- |
LaC16N2H32Cl2O | La(III)O5N2Cl2(+) (TESQOX) | -237.30 |
-475.70 |
-696.46 |
-731.61 |
-617.99 |
-624.55 |
- |
- |
LaC6N12H24Cl2O | La(III)O6Cl2(+) (SEZFAE) | -426.90 |
-618.01 |
-770.49 |
-851.17 |
-691.06 |
-704.73 |
- |
- |
LaCl3 | Lanthanum(III) trichloride | -163.00 |
-554.62 |
-777.90 |
-769.04 |
-732.92 |
-707.64 |
- |
- |
LaC9H20Cl3O5 | La(III)O5Cl3 (WIJGOL) | -423.00 |
-546.08 |
-773.85 |
-761.69 |
-711.79 |
-706.24 |
- |
- |
LaC10H20Cl3O5 | La(III)O5Cl3 (YICCES) | -410.10 |
-546.32 |
-773.38 |
-759.99 |
-707.28 |
-709.46 |
- |
- |
LaCl4 | Lanthanum(III) tetrachloride, anion | -299.90 |
-523.70 |
-816.13 |
-797.54 |
-753.23 |
-722.14 |
- |
- |
LaCl4 | Lanthanum(III) tetrachloride | -303.30 |
-520.30 |
-812.73 |
-794.14 |
-749.83 |
-718.74 |
- |
- |
LaCl6 | Lanthanum(III) hexachloride | -266.30 |
-490.69 |
-905.90 |
-856.63 |
-798.40 |
-760.63 |
- |
- |
LaBr3 | Lanthanum(III) tribromide | -131.60 |
-500.02 |
-784.55 |
- |
-790.00 |
-699.26 |
- |
- |
LaBr4 | Lanthanum(III) tetrabromide | -258.90 |
-501.34 |
-834.39 |
- |
-829.81 |
-709.38 |
- |
- |
LaBr6 | Lanthanum(III) hexabromide | -219.10 |
-611.44 |
-964.04 |
- |
-904.08 |
-724.76 |
- |
- |
LaC16H22IO2 | La(III)(Cp)2O2I (WELPAE) | -135.30 |
-370.59 |
-724.87 |
-747.05 |
-662.90 |
-667.18 |
- |
- |
LaI4 | Lanthanum(III) tetraiodide | -187.20 |
-519.89 |
-969.50 |
-884.77 |
-918.38 |
-723.50 |
- |
- |
LaI6 | Lanthanum(III) hexaiodide | -137.20 |
-648.13 |
-1128.76 |
-953.45 |
-967.58 |
-719.88 |
- |
- |
La2 | Lanthanum, dimer | 71.10 |
206.10 |
205.76 |
205.76 |
205.76 |
205.75 |
- |
- |
La2Cl7 | Dilanthanum heptachloride, anion | -523.40 |
-1016.31 |
-1598.15 |
-1580.54 |
-1484.96 |
-1437.29 |
- |
- |
Lu | Lutetium, cation | 223.80 |
-121.70 |
-121.70 |
-121.70 |
-121.70 |
-121.70 |
- |
- |
Lu | Lutetium, atom | 102.10 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
- |
- |
LuC13H24 | Lu(III)(Cp)C3(-) (CUTGUT) | -40.80 |
-534.52 |
-863.41 |
-891.72 |
40.80 |
-869.05 |
- |
- |
LuC16H36 | Lu(III)C4(-) (FAZDIT) | -59.80 |
-672.36 |
-865.74 |
-993.49 |
-937.90 |
-887.89 |
- |
- |
LuC17H21 | Lu(Cp)(C8) (LAWREG) | 3.50 |
-173.10 |
-819.59 |
-901.50 |
-827.26 |
-842.49 |
- |
- |
LuC15NH22 | Lu(III)(Cp)2CN (PAGGUZ) | 11.80 |
-199.74 |
-789.34 |
-902.71 |
-816.22 |
-798.71 |
- |
- |
LuC34N2H30 | Lu(III)(Cp)2N2(-) (TABCOO) | 61.80 |
-654.06 |
-807.48 |
-883.67 |
-835.67 |
-787.23 |
- |
- |
LuC27N3H36 | Lu(III)C3N3 (CILCUV) | 100.70 |
-617.51 |
-897.03 |
-950.57 |
-918.25 |
-859.17 |
- |
- |
LuC16H25O | Lu(Cp)2CO (BTHFLU) | -43.50 |
-201.58 |
-755.28 |
-882.84 |
-804.43 |
-796.02 |
- |
- |
LuC19H23O | Lu(III)(Cp)3O (DEYYOV) | -33.10 |
18.90 |
-707.73 |
-854.45 |
-742.03 |
-752.51 |
- |
- |
LuC20NH26O | Lu(III)(Cp)2NO (JENNEV) | -38.90 |
-560.16 |
-773.77 |
-869.94 |
-794.71 |
-738.56 |
- |
- |
LuC21NH28O | Lu(C8)CNO (DELSIW) | 4.10 |
-561.90 |
-844.37 |
-835.95 |
-772.87 |
-1219.13 |
- |
- |
LuC15H21O6 | Lu(III)O6 (LUTMHP)a | -414.30 |
-645.43 |
-751.65 |
-877.24 |
-701.06 |
-724.75 |
- |
- |
LuC20N5H18O8 | LuN3O6 (BAGBUH) | -229.00 |
-359.09 |
-747.69 |
-853.98 |
-742.10 |
-743.75 |
- |
- |
LuH18O9 | Lu(III)(H2O)9(3+) (BUVVUJ) | 34.00 |
-532.75 |
-729.83 |
-909.07 |
-700.28 |
-834.22 |
- |
- |
LuC8H12O12 | Lu(III)O8(-) (OGEYEE) | -755.10 |
-526.25 |
-726.13 |
-788.92 |
-702.50 |
-754.90 |
- |
- |
LuC6N6S6 | Lu(III)N6(3-) (PUKRUI) | 4.00 |
-692.94 |
-968.84 |
-957.22 |
-974.84 |
-960.31 |
- |
- |
LuC18N2H28Cl | Lu(Cp)2N2Cl (BIVBIR)a | -76.50 |
-272.67 |
-773.02 |
-876.44 |
-772.64 |
-736.32 |
- |
- |
LuC14H18ClO | Lu(III)(Cp)2OCl (FATGIQ10) | -111.50 |
-147.22 |
-774.98 |
-866.09 |
-784.14 |
-788.71 |
- |
- |
LuC28H30ClO2 | Lu(Cp)2O2Cl (AXOMUV) | -129.60 |
-475.06 |
-801.68 |
-891.89 |
-807.01 |
-816.74 |
- |
- |
LuC8H20Cl3O4 | Lu(III)O4Cl3 (EWIQIK) | -397.30 |
-372.57 |
-859.55 |
-874.67 |
-793.20 |
-819.91 |
- |
- |
LuC24N2H28Br | Lu(III)(Cp)2BrN2 (HAFWIU) | -21.90 |
-163.15 |
-795.24 |
- |
-789.94 |
-768.38 |
- |
- |
LuC28N5H32IO | Lu(III)N5OI(+) (ESECIO) | 86.40 |
-559.20 |
-811.11 |
-891.61 |
-781.88 |
-733.95 |
- |
- |
LuC12H32I2O4 | Lu(III)O4I2(+) (ESECEK) | -246.50 |
-694.43 |
-977.95 |
-891.64 |
-711.38 |
-704.70 |
- |
- |