| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CHO | HCO, cation | 199.00 | -16.64 | -16.52 |
| CHO | HCO | 10.40 | -12.94 | -13.98 |
| CH2O | Formaldehyde | -25.95 | 0.41 | 5.25 |
| CH3O | CH2OH, cation | 168.00 | -0.28 | -0.40 |
| CH3O | Methoxy, radical | -0.50 | -2.10 | 1.40 |
| CH3O | Methoxy, anion | -36.00 | 4.03 | 2.01 |
| CH4O | Methanol | -48.10 | -0.84 | -0.25 |
| C2H2O | Ketene | -11.40 | -7.37 | -7.09 |
| C2H4O | Acetaldehyde | -39.73 | -1.40 | 1.54 |
| C2H4O | Ethylene oxide | -12.58 | 1.32 | 2.52 |
| C2H5O | Ethoxy, anion | -47.50 | 3.33 | 1.22 |
| C2H6O | Dimethyl ether | -43.99 | -1.01 | -1.79 |
| C2H6O | Ethanol | -56.20 | 0.33 | 1.31 |
| C3H6O | Acetone | -51.99 | -3.48 | -2.45 |
| C3H6O | Propanal | -45.50 | -0.45 | 3.02 |
| C3H6O | Trimethylene oxide | -19.25 | -6.12 | -9.83 |
| C3H8O | Isopropanol | -65.10 | -2.07 | -2.06 |
| C3H8O | Methyl ethyl ether | -51.70 | -0.24 | -0.50 |
| C3H8O | Propanol | -61.20 | -0.99 | -0.22 |
| C4H4O | Acetyl acetylene | 15.60 | 0.86 | 0.39 |
| C4H4O | Furan | -8.30 | 2.64 | 0.00 |
| C4H6O | 2,3-Dihydrofuran | -17.27 | -7.82 | -10.01 |
| C4H6O | Crotonaldehyde | -24.00 | -1.40 | 1.16 |
| C4H6O | Divinyl ether | -3.27 | -3.80 | -4.01 |
| C4H8O | Butanal | -48.90 | -1.91 | 1.46 |
| C4H8O | Isobutanal | -51.60 | 0.47 | 4.01 |
| C4H8O | Methyl ethyl ketone | -57.10 | -2.31 | -0.37 |
| C4H8O | Tetrahydrofuran | -44.02 | -4.95 | -7.35 |
| C4H10O | Diethyl ether | -60.30 | 1.44 | 1.78 |
| C4H10O | t-Butanol | -74.70 | -0.04 | -0.41 |
| C5H8O | 2,3-Dihydro-5-methyl-furan | -31.10 | -4.84 | -6.77 |
| C5H8O | 2-Ethylacrolein | -31.40 | 3.26 | 6.99 |
| C5H8O | 3,4-Dihydro-2H-pyran | -27.00 | -7.54 | -9.81 |
| C5H8O | 3-Penten-2-one | -32.60 | -7.81 | -6.67 |
| C5H8O | Cyclopentanone | -46.03 | -7.60 | -7.89 |
| C5H10O | Diethyl ketone | -61.60 | -1.70 | 1.26 |
| C5H10O | Tetrahydropyran | -53.40 | -2.60 | -4.97 |
| C5H12O | t-Butyl methyl ether | -67.80 | -0.39 | -1.96 |
| C6H5O | Phenoxy, anion | -40.50 | -10.36 | -10.62 |
| C6H6O | Phenol | -23.04 | 0.88 | 1.87 |
| C6H10O | 4-Methyl-3-penten-2-one | -42.60 | -7.75 | -8.66 |
| C6H10O | Cyclohexanone | -54.04 | -5.50 | -5.79 |
| C6H12O | Methyl neopentyl ketone | -76.60 | 6.46 | 8.75 |
| C6H14O | Di-isopropyl ether | -76.30 | 0.17 | -0.78 |
| C7H6O | Benzaldehyde | -8.80 | 2.68 | 5.84 |
| C7H8O | Anisole | -17.30 | 0.23 | 0.37 |
| C7H8O | m-Cresol | -31.94 | -0.34 | -0.10 |
| C7H8O | o-Cresol | -30.67 | -0.11 | 1.52 |
| C7H8O | p-Cresol | -29.94 | -1.32 | -0.23 |
| C7H10O | 2-Methyl-5-hexen-3-yn-2-ol | 11.00 | -4.01 | -5.65 |
| C7H10O | 2-Norbornanone | -40.80 | 0.52 | -0.91 |
| C7H10O | cis-2,3-Epoxybicyclo[2.2.1]heptane | -12.90 | 10.78 | 9.14 |
| C7H10O | Norbornan-7-one | -32.00 | -5.40 | -6.86 |
| C7H12O | 1-Methoxy cyclohexene | -38.47 | -6.82 | -8.68 |
| C7H12O | Bicyclo[2.2.1]heptan-7-ol | -52.00 | -0.53 | -2.53 |
| C7H12O | cis-1,2-Epoxycycloheptane | -36.40 | 4.48 | 2.75 |
| C7H12O | Cycloheptanone | -59.30 | -1.32 | -1.78 |
| C7H14O | 2,4-Dimethyl 3-pentanone | -74.40 | 0.69 | 4.55 |
| C7H14O | 2-Methyl cis-cyclohexanol | -71.87 | -4.46 | -5.78 |
| C7H14O | 3,3-Dimethyl-2-pentanone | -72.60 | -1.42 | 1.24 |
| C7H14O | 4-Heptanone | -71.30 | -2.85 | -0.09 |
| C7H14O | Heptanal | -63.10 | -3.02 | 0.67 |
| C7H14O | t-Butyl ethyl ketone | -75.00 | 0.78 | 4.15 |
| C7H16O | n-Heptanol | -81.20 | -0.10 | 1.22 |
| C7H16O | t-Butyl isopropyl ether | -85.50 | 1.81 | 0.81 |
| C8H6O | Benzofuran | 3.30 | 6.53 | 4.79 |
| C8H8O | 1,3-Dihydro isobenzofuran | -7.20 | -5.00 | -7.58 |
| C8H8O | 1-Phenylethenol | -11.00 | 1.84 | 2.87 |
| C8H8O | 2,3-Dihydro-benzofuran | -11.10 | -3.76 | -5.20 |
| C8H8O | Acetophenone | -20.70 | 1.01 | 2.90 |
| C8H10O | 2,3-Dimethyl phenol | -37.59 | -2.11 | -1.26 |
| C8H10O | 2,4-Dimethyl phenol | -38.95 | -0.74 | 0.29 |
| C8H10O | 2,5-Dimethyl phenol | -38.70 | -1.68 | -1.14 |
| C8H10O | 2,6-Dimethyl phenol | -38.68 | -0.50 | 1.10 |
| C8H10O | 2-Ethyl phenol | -34.71 | -0.23 | 1.54 |
| C8H10O | 3,4-Dimethyl phenol | -37.44 | -1.99 | -1.62 |
| C8H10O | 3,5-Dimethyl phenol | -38.63 | -3.80 | -4.37 |
| C8H10O | 3-Ethyl phenol | -34.94 | -1.95 | -0.91 |
| C8H10O | 4-Ethyl phenol | -34.48 | -1.58 | 0.02 |
| C8H10O | Benzyl alcohol | -22.60 | -8.31 | -8.22 |
| C8H10O | Ethoxybenzene | -24.30 | -0.12 | 0.50 |
| C8H10O | Phenetole | -26.30 | 1.00 | 1.41 |
| C8H12O | 1-Methylnorcamphor | -48.90 | 1.08 | -0.76 |
| C8H12O | Bicyclo[2.2.2]octanone | -52.20 | -4.21 | -6.16 |
| C8H12O | Bicyclo[3.2.1]octan-2-one | -52.00 | -2.47 | -4.16 |
| C8H12O | Bicyclo[3.2.1]octan-3-one | -52.90 | -3.45 | -6.01 |
| C8H12O | Bicyclo[3.2.1]octan-8-one | -46.20 | -6.16 | -7.84 |
| C8H12O | cis-Bicyclo[3.3.0]-octan-2-one | -55.00 | -2.96 | -5.20 |
| C8H12O | trans-Bicyclo[3.3.0]-octan-2-one | -49.40 | 4.23 | 2.06 |
| C8H14O | 3-Oxabicyclo[3,2,2]nonane | -53.20 | -1.75 | -6.58 |
| C8H14O | 6-Methyl-5-hepten-2-one | -60.10 | -0.22 | 1.12 |
| C8H14O | Bicyclo(2.2.2)octan-2-ol | -68.00 | -0.06 | -3.45 |
| C8H14O | cis-1,2-Epoxycyclooctane | -39.50 | 6.86 | 5.01 |
| C8H14O | Cyclooctanone | -65.05 | -0.56 | -0.63 |
| C8H16O | 2,2,4-Trimethyl-3-pentanone | -80.86 | 0.98 | 4.97 |
| C8H16O | 2-Octanone | -82.47 | 2.41 | 4.60 |
| C8H16O | 3,3,4-Trimethyl pentan-2-one | -78.50 | -0.21 | 2.60 |
| C8H16O | 3-Octanone | -80.93 | 2.04 | 5.11 |
| C8H16O | 4-Octanone | -83.49 | 4.30 | 7.22 |
| C8H16O | Octanal | -69.77 | -1.45 | 2.34 |
| C8H18O | 1-Octanol | -85.30 | -1.09 | 0.32 |
| C8H18O | 1-Tert-butoxybutane | -86.28 | 0.69 | 0.03 |
| C8H18O | 2-(1,1-Dimethylethoxy)-butane | -90.82 | 2.43 | 1.96 |
| C8H18O | Di-n-butyl ether | -79.80 | 0.71 | 1.25 |
| C8H18O | Di-sec-butyl ether | -86.30 | 0.32 | 0.52 |
| C8H18O | sec-Butyl-tert-butyl ether | -88.00 | 1.62 | 1.03 |
| C8H18O | tert-Butyl ether | -86.30 | -2.21 | -4.55 |
| C8H18O | tert-Butyl isobutyl ether | -88.00 | 1.57 | 0.93 |
| C9H10O | 3,4-Dihydro-1H-2-benzopyran | -15.10 | -7.88 | -9.96 |
| C9H10O | 3,4-Dihydro-2H-1-benzopyran | -19.70 | -5.33 | -6.24 |
| C9H10O | Benzyl methyl ketone | -22.62 | -5.54 | -4.25 |
| C9H12O | 2(-1-Methylethyl)-phenol | -41.90 | 1.10 | 2.82 |
| C9H12O | 2,4,6-Trimethyl phenol | -42.29 | -6.15 | -4.78 |
| C9H12O | 3(-1-Methylethyl)-phenol | -41.90 | -0.18 | 1.01 |
| C9H12O | 4-(-1-Methylethyl)-phenol | -41.90 | 0.56 | 2.07 |
| C9H14O | 2,6,6-Trimethyl-2-cyclohexen-1-one | -55.60 | 1.81 | 2.90 |
| C9H14O | Bicycle[3.3.1]nonan-9-one -check -3-one | -57.30 | -3.29 | -4.89 |
| C9H14O | cis Octahydro-2H-inden-2-one | -59.66 | -3.20 | -6.52 |
| C9H14O | trans Octahydro-2H-inden-2-one | -59.56 | -3.57 | -6.32 |
| C9H16O | Cyclononanone | -66.90 | -3.28 | -3.21 |
| C9H18O | 2,6-Dimethyl-4-heptanone | -85.49 | 0.06 | 1.84 |
| C9H18O | 2-Nonanone | -81.45 | -3.72 | -1.39 |
| C9H18O | 3,3,4,4-Tetramethyl-2-pentanone | -83.10 | -0.04 | 2.10 |
| C9H18O | 5-Nonanone | -82.44 | -1.79 | 1.29 |
| C9H18O | Di-tert-butyl ketone | -82.65 | 0.28 | 3.65 |
| C9H20O | 1-Nonanol | -89.76 | -1.74 | -0.22 |
| C9H20O | Amyl-t-butyl ether | -91.00 | 0.03 | -0.74 |
| C9H20O | Butyl 1,1-dimethylpropyl ether | -91.35 | 1.61 | 1.78 |
| C10H10O | 4-Phenyl-3-buten-2-one | -11.49 | 4.30 | 5.59 |
| C10H14O | 2-Adamantone | -55.10 | -4.88 | -8.54 |
| C10H14O | 2-Isopropyl-4-methylphenol | -47.42 | -2.67 | -1.77 |
| C10H14O | 2-Isopropyl-5-methylphenol | -44.12 | -6.59 | -5.57 |
| C10H14O | 2-Isopropyl-6-methylphenol | -45.42 | -4.22 | -2.62 |
| C10H14O | 2-Methyl-5-isopropylphenol | -46.42 | -4.17 | -2.29 |
| C10H14O | 3-Isopropyl-2-methylphenol | -43.64 | -5.28 | -3.61 |
| C10H14O | 3-Methyl-2-isopropylphenol | -41.00 | -8.61 | -7.94 |
| C10H14O | 3-Methyl-5-isopropylphenol | -50.22 | -1.98 | -1.60 |
| C10H14O | 4-Isopropyl-2-methylphenol | -49.42 | -0.73 | 1.46 |
| C10H14O | 4-Isopropyl-3-methylphenol | -44.00 | -4.08 | -3.68 |
| C10H14O | 4-Methyl-3-isopropylphenol | -44.24 | -3.50 | -2.62 |
| C10H14O | m-tert-Butylphenol | -44.26 | -2.56 | -1.54 |
| C10H14O | o-sec-Butylphenol | -45.75 | -0.03 | 1.22 |
| C10H14O | o-tert-Butylphenol | -47.59 | 2.63 | 3.57 |
| C10H14O | p-sec-Butylphenol | -45.58 | -0.53 | 1.43 |
| C10H14O | p-tert-Butyl phenol | -44.50 | -1.33 | -0.34 |
| C10H16O | 1-Adamantol | -74.30 | -0.95 | -6.59 |
| C10H16O | 2-Adamantol | -71.50 | -1.20 | -6.36 |
| C10H16O | Camphor | -63.90 | 5.92 | 4.09 |
| C10H16O | Octahydro-3a-methyl-cis-2H-inden-2-one | -68.59 | -2.26 | -5.39 |
| C10H16O | Octahydro-3a-methyl-trans-2H-inden-2-one | -65.77 | -1.23 | -4.28 |
| C10H18O | Beta-caran-3-ol | -61.90 | 0.62 | -5.77 |
| C10H18O | Cyclodecanone | -72.90 | -1.23 | -0.44 |
| C10H20O | 2,2,5,5-Tetramethyl-3-hexanone | -94.14 | 2.58 | 4.49 |
| C10H22O | Decanol | -94.46 | -2.14 | -0.52 |
| C10H22O | Dipentyl ether | -93.10 | 3.39 | 3.93 |
| C11H14O | 2,4,5-Trimethyl-acetophenone | -45.20 | -2.73 | -0.86 |
| C11H14O | 2,4,6-Trimethyl-acetophenone | -49.00 | 0.00 | 0.63 |
| C11H16O | 2-tert-Butyl-p-cresol | -49.47 | -4.71 | -4.38 |
| C11H16O | 3-Methyl-2-phenylbutane-2-ol | -50.50 | -0.21 | 1.96 |
| C11H20O | Cycloundecanone | -76.96 | -2.24 | -1.21 |
| C11H22O | 2,2,6,6-Tetramethyl-4-heptanone | -100.70 | 2.63 | 2.41 |
| C11H22O | Dipentyl ketone | -92.59 | -1.92 | 1.38 |
| C11H24O | Decyl methyl ether | -91.08 | -1.55 | -1.15 |
| C12H8O | Dibenzofuran | 11.30 | 11.67 | 10.80 |
| C12H10O | m-Hydroxybiphenyl | 5.10 | -4.71 | -3.60 |
| C12H10O | o-Hydroxybiphenyl | 4.00 | -2.11 | 0.05 |
| C12H10O | p-Hydroxybiphenyl | 0.00 | 0.52 | 1.98 |
| C12H16O | Isobutyl phenyl ketone | -38.41 | -6.54 | -4.08 |
| C12H18O | 2,6-Diisopropylphenol | -60.73 | 1.15 | 2.78 |
| C13H10O | Benzophenone | 11.93 | 3.42 | 6.68 |
| C14H10O | Anthone | 5.59 | 4.25 | 3.72 |
| C21H30O | 1,1'-Diadamantylketone | -87.90 | 6.83 | -0.02 |
| CHO2 | Formate, anion | -106.60 | -6.26 | -8.58 |
| CH2O2 | Formic acid | -90.50 | 0.96 | 2.57 |
| C2H2O2 | trans Glyoxal | -50.70 | -1.83 | 4.85 |
| C2H3O2 | Acetate, anion | -122.50 | -4.24 | -7.70 |
| C2H4O2 | Acetic acid | -103.30 | 1.10 | 2.17 |
| C2H4O2 | Methyl formate | -83.60 | -0.37 | -0.83 |
| C2H6O2 | Dimethyl peroxide | -30.10 | 2.42 | 7.19 |
| C2H6O2 | Ethylene glycol | -93.90 | -19.11 | -2.16 |
| C3H4O2 | 2-Oxo-propanal | -64.80 | -2.90 | 2.36 |
| C3H4O2 | 2-Propenoic acid | -79.00 | 3.27 | 4.69 |
| C3H4O2 | beta-Propiolactone | -67.61 | 6.83 | 1.63 |
| C3H6O2 | 1,3-Dioxalane | -72.10 | -6.36 | -10.89 |
| C3H6O2 | Ethyl formate | -95.20 | 3.06 | 2.61 |
| C3H6O2 | Methyl acetate | -97.90 | 1.17 | 0.57 |
| C3H6O2 | Propionic acid | -108.40 | 1.68 | 3.24 |
| C3H8O2 | 1,3-Propanediol | -97.61 | -0.29 | -0.11 |
| C3H8O2 | 2-Methoxyethanol | -90.07 | 1.25 | 0.27 |
| C3H8O2 | Dimethoxymethane | -83.21 | -4.25 | -8.51 |
| C3H8O2 | Propylene glycol | -102.70 | -0.23 | -0.39 |
| C4H6O2 | 2-Butenoic acid | -88.07 | 1.37 | 2.06 |
| C4H6O2 | 2-Methyl-2-propenic acid | -87.79 | 3.41 | 5.07 |
| C4H6O2 | Diacetyl | -78.20 | -4.64 | -0.78 |
| C4H6O2 | gamma Butyrolactone | -87.00 | -1.38 | -4.32 |
| C4H6O2 | Methyl 2-propenoate | -79.59 | 9.21 | 9.12 |
| C4H8O2 | 1,1 Dimethoxy ethene | -67.10 | 3.21 | -0.18 |
| C4H8O2 | 1,3 Dioxan | -80.88 | -5.74 | -10.54 |
| C4H8O2 | 1,4-Dioxane | -75.50 | -6.57 | -10.14 |
| C4H8O2 | Ethyl acetate | -106.46 | 2.04 | 1.92 |
| C4H10O2 | 1,2-Dimethoxyethane | -81.93 | -2.85 | -5.11 |
| C4H10O2 | 1,4 Butandiol | -101.80 | -2.05 | -2.05 |
| C4H10O2 | Diethyl peroxide | -46.10 | 2.72 | 7.89 |
| C4H10O2 | Dimethyl acetal | -93.10 | 0.58 | -2.96 |
| C5H8O2 | Acetylacetone | -91.90 | -4.01 | -3.07 |
| C5H10O2 | Ethyl propionate | -111.50 | 2.63 | 3.08 |
| C5H10O2 | Isopropyl acetate | -115.10 | 1.91 | 1.25 |
| C5H12O2 | 1,5 Pentandiol | -105.60 | -3.17 | -3.03 |
| C6H4O2 | p-Benzoquinone | -29.30 | 0.93 | 1.65 |
| C6H6O2 | 1,2-Benzenediol | -65.68 | 5.18 | 7.42 |
| C6H6O2 | Hydroquinone | -66.20 | 1.00 | 2.49 |
| C6H6O2 | Resorcinol | -68.04 | -0.37 | -0.28 |
| C6H8O2 | 1,3-Cyclohexanedione | -80.21 | -9.64 | -10.17 |
| C6H8O2 | 1,4-Cyclohexanedione | -79.49 | -9.48 | -9.33 |
| C6H10O2 | 2,4-Hexanedione | -105.10 | 4.89 | 6.89 |
| C6H10O2 | 2-Oxepanone | -94.70 | 0.49 | -0.55 |
| C6H10O2 | 3-Methyl-2,4-pentandione | -102.50 | 2.22 | 4.64 |
| C6H10O2 | Ethyl-(E)-2-butenoate | -89.80 | 0.62 | 0.37 |
| C6H12O2 | 1,1-Dimethoxy-2-butene | -72.40 | -4.72 | -7.34 |
| C6H12O2 | 4-Hydroxy-4-methylpentan-2-one | -116.20 | -9.16 | -1.61 |
| C6H12O2 | 5,5-Dimethyl-1,3-dioxane | -100.67 | 1.56 | -3.22 |
| C6H12O2 | cis-2,4-Dimethyl-1,3-dioxane | -102.30 | -1.52 | -5.07 |
| C6H12O2 | Ethyl butanoate | -115.90 | 1.76 | 2.11 |
| C6H12O2 | Hexanoic acid | -122.50 | 0.38 | 2.09 |
| C6H12O2 | Methyl 2-methylbutanoate | -117.70 | 6.40 | 6.59 |
| C6H12O2 | Methyl 2,2-dimethyl-propanoate | -118.16 | 5.68 | 5.75 |
| C6H12O2 | Methyl 3-methylbutanoate | -119.00 | 6.69 | 5.91 |
| C6H12O2 | Methyl pentanoate | -112.70 | 1.27 | 1.22 |
| C6H12O2 | t-Butyl acetate | -123.40 | 2.07 | 0.37 |
| C6H12O2 | trans 4,5-Dimethyl-1,3-dioxane | -98.20 | -2.47 | -6.83 |
| C6H14O2 | 1,1-Diethoxy ethane | -108.41 | -4.28 | -7.67 |
| C6H14O2 | 1,1-Dimethoxy-butane | -101.70 | -0.88 | -3.94 |
| C6H14O2 | 1,2-Diethoxy ethane | -97.57 | -1.14 | -2.43 |
| C6H14O2 | 1,6-Hexanediol | -109.80 | -4.24 | -4.09 |
| C6H14O2 | 2,3-Dimethyl-2,3-butanediol | -129.20 | 0.85 | 0.80 |
| C7H6O2 | 3-(2-Furanyl)-2-propenal | -25.30 | 3.49 | 3.50 |
| C7H6O2 | Benzoic acid | -70.10 | 4.03 | 5.38 |
| C7H6O2 | Phenyl formate | -51.55 | 5.61 | 5.97 |
| C7H6O2 | Tropolone | -37.20 | 5.89 | 6.31 |
| C7H8O2 | 3-Methyl-1,2-benzenediol | -71.53 | 2.41 | 4.33 |
| C7H8O2 | 4-Methyl 1,2-Benzenediol | -71.32 | 1.33 | 3.16 |
| C7H10O2 | Ethyl 2-methylene-3-butenoate | -69.20 | 6.77 | 7.71 |
| C7H10O2 | Ethyl 2-pentynoate | -59.80 | 12.83 | 10.87 |
| C7H10O2 | Ethyl 3-pentynoate | -56.80 | 4.40 | 2.69 |
| C7H10O2 | Ethyl 4-pentynoate | -55.70 | 7.05 | 4.88 |
| C7H12O2 | 3,5-Heptanedione | -104.90 | 0.79 | 3.57 |
| C7H12O2 | 3-Ethyl-2,4-pentanedione | -105.10 | -0.48 | 2.02 |
| C7H12O2 | 5-Methyl-2,4-hexanedione | -108.20 | 2.46 | 4.88 |
| C7H12O2 | Butyl 2-propenoate | -89.70 | 1.59 | 2.10 |
| C7H12O2 | Ethyl (Z)-2-pentenoate | -94.30 | 0.54 | 0.46 |
| C7H12O2 | Ethyl (Z)-3-pentenoate | -92.60 | -2.63 | -2.59 |
| C7H12O2 | Ethyl 4-pentenoate | -92.10 | 1.14 | 1.07 |
| C7H12O2 | Ethyl trans-2-pentenoate | -94.20 | 0.44 | 0.36 |
| C7H12O2 | Heptanolactone | -98.30 | 3.60 | -0.91 |
| C7H12O2 | Isopropyl 2-butenoate | -98.20 | 0.38 | -0.31 |
| C7H12O2 | Propyl (E)-2-butenoate | -94.40 | 0.10 | -0.03 |
| C7H14O2 | (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane | -106.80 | -4.94 | -8.23 |
| C7H14O2 | 1,1-Dimethoxycyclopentane | -95.00 | -4.58 | -9.26 |
| C7H14O2 | 1,1-Dimethylpropyl acetate | -128.80 | 3.39 | 2.05 |
| C7H14O2 | Ethyl 2-methylbutanoate | -123.35 | 3.71 | 4.14 |
| C7H14O2 | Ethyl 3-methylbutanoate | -126.00 | 5.29 | 4.78 |
| C7H14O2 | Ethyl pentanoate | -121.20 | 2.07 | 2.51 |
| C7H14O2 | Methyl 3,3-dimethylbutanoate | -122.30 | 3.77 | 1.68 |
| C7H14O2 | Methyl hexanoate | -118.00 | 1.41 | 1.51 |
| C7H16O2 | 1,3-Diethoxypropane | -104.30 | 0.33 | -0.97 |
| C7H16O2 | 1,7-Heptanediol | -114.10 | -4.94 | -4.71 |
| C8H8O2 | m-Methylbenzoic acid | -78.37 | 2.60 | 3.90 |
| C8H8O2 | Methyl benzoate | -66.84 | 6.12 | 6.11 |
| C8H8O2 | o-Methylbenzoic acid | -76.63 | 1.50 | 2.26 |
| C8H8O2 | p-Methylbenzoic acid | -78.97 | 2.51 | 3.22 |
| C9H10O2 | 1,3-Dioxolane-2-phenyl | -49.07 | -6.61 | -9.78 |
| C9H10O2 | 2,3-Dimethylbenzoic acid | -82.65 | -0.63 | -0.04 |
| C9H10O2 | 2,4-Dimethylbenzoic acid | -84.85 | -1.55 | -1.69 |
| C9H10O2 | 2,5-Dimethylbenzoic acid | -83.91 | -1.43 | -0.57 |
| C9H10O2 | 2,6-Dimethylbenzoic acid | -81.64 | -2.72 | -2.51 |
| C9H10O2 | 2-Ethylbenzoic acid | -81.43 | 2.04 | 3.57 |
| C9H10O2 | 3,4-Dimethylbenzoic acid | -86.62 | 1.37 | 2.92 |
| C9H10O2 | 3,5-Dimethylbenzoic acid | -87.12 | 1.57 | 2.62 |
| C9H10O2 | 3-Ethylbenzoic acid | -82.89 | 2.27 | 4.22 |
| C9H10O2 | 4-Ethylbenzoic acid | -84.99 | 3.81 | 5.33 |
| C9H10O2 | Methyl 4-methylbenzoate | -74.71 | 3.70 | 3.07 |
| C10H8O2 | 1,2-Naphthalenediol | -47.92 | -4.26 | 2.94 |
| C10H8O2 | 1,3-Naphthalenediol | -50.48 | -1.03 | -1.57 |
| C10H8O2 | 1,4-Naphthalenediol | -47.08 | -1.06 | 0.33 |
| C10H8O2 | 2,3-Naphthalenediol | -46.08 | 1.74 | 2.82 |
| C10H10O2 | 1-Phenyl-1,3-butanedione | -58.34 | -1.37 | 0.78 |
| C10H12O2 | 2,3,4-Trimethylbenzoic acid | -90.18 | -1.33 | -1.01 |
| C10H12O2 | 2,3,5-Trimethylbenzoic acid | -91.35 | -2.08 | -0.93 |
| C10H12O2 | 2,3,6-Trimethylbenzoic acid | -88.72 | -3.93 | -3.19 |
| C10H12O2 | 2,4,5-Trimethylbenzoic acid | -92.30 | -2.60 | -1.95 |
| C10H12O2 | 2,4,6-Trimethylbenzoic acid | -89.44 | -5.54 | -6.42 |
| C10H12O2 | 2-Isopropyl benzoic acid | -85.85 | 1.13 | 2.55 |
| C10H12O2 | 2-Methyl-2-phenyl-1,3-dioxolane | -62.60 | -2.95 | -5.04 |
| C10H12O2 | 3,4,5-Trimethylbenzoic acid | -93.16 | -0.26 | 1.48 |
| C10H12O2 | 3-Isopropyl benzoic acid | -89.75 | 3.77 | 5.69 |
| C10H12O2 | 4-Isopropyl benzoic acid | -91.47 | 5.11 | 6.77 |
| C10H14O2 | 2-Isopropyl-6-methyl-pyrocatechol | -90.61 | -7.89 | 0.66 |
| C10H18O2 | Cyclohexyl butanoate | -130.40 | 2.42 | 0.89 |
| C10H20O2 | Ethyl octanoate | -136.20 | 1.69 | 2.51 |
| C10H22O2 | 1,10-Decanediol | -125.00 | -9.43 | -8.92 |
| C11H8O2 | 1-Naphthoic acid | -53.33 | 5.56 | 5.49 |
| C11H8O2 | Isonaphthoic acid | -55.56 | 6.23 | 6.87 |
| C11H14O2 | 2,3,4,5-Tetramethylbenzoic acid | -95.29 | -4.68 | -4.24 |
| C11H14O2 | 2,3,4,6-Tetramethylbenzoic acid | -95.15 | -5.79 | -5.78 |
| C11H14O2 | 2,3,5,6-Tetramethylbenzoic acid | -95.63 | -3.87 | -3.65 |
| C11H14O2 | p-tert-Butyl benzoic acid | -95.24 | 4.13 | 5.50 |
| C11H20O2 | Oxacyclododecan-2-one | -123.60 | -3.96 | -4.53 |
| C11H22O2 | Ethyl nonanoate | -141.10 | 1.50 | 2.41 |
| C11H24O2 | 1,1-Dibutoxypropane | -132.10 | -0.52 | -2.00 |
| C12H16O2 | 5,5-Dimethyl-2-phenyl-1,3-dioxane | -74.40 | 1.22 | -1.11 |
| C12H16O2 | Pentamethylbenzoic acid | -101.10 | -5.26 | -4.85 |
| C12H22O2 | 2,2,6,6-Tetramethyl-3,5-heptanedione | -126.30 | -6.07 | -4.19 |
| C12H24O2 | Ethyl decanoate | -146.30 | 1.59 | 2.61 |
| C13H8O2 | Xanthone | -23.50 | 2.96 | 3.16 |
| C13H10O2 | Phenyl benzoate | -34.00 | 5.22 | 7.87 |
| C14H8O2 | 9,10-Anthroquinone | -18.10 | 4.90 | 7.19 |
| C14H8O2 | 9,10-Phenanthroquinone | -11.10 | 4.13 | 7.25 |
| C3H6O3 | 1,3,5-Trioxane | -111.32 | -7.17 | -12.97 |
| C3H6O3 | Methyl hydroxyacetate | -133.10 | -5.01 | 1.71 |
| C3H8O3 | Glycerol | -138.10 | -12.63 | -5.22 |
| C4H2O3 | Malaic anhydride | -95.20 | 12.77 | 10.84 |
| C4H6O3 | Acetic anhydride | -137.10 | -3.12 | -1.50 |
| C4H10O3 | Trimethoxymethane | -127.10 | -2.57 | -9.12 |
| C6H14O3 | 2,5,8-Trioxanonane | -124.60 | 0.01 | -3.61 |
| C7H6O3 | m-Salicylic acid | -112.10 | 1.93 | 3.74 |
| C7H6O3 | o-Salicylic acid | -118.50 | -4.19 | 5.08 |
| C7H6O3 | p-Salicylic acid | -117.70 | 5.27 | 6.25 |
| C7H14O3 | 2,3-Butanediol, 2,3-dimethyl-, monoformate | -161.70 | 5.95 | 4.80 |
| C10H14O3 | Trimethoxymethyl benzene | -103.60 | 1.17 | -1.40 |
| C10H22O3 | 1-tert-Butoxy-3-propoxy-2-propanol | -169.20 | -8.12 | -3.75 |
| C11H24O3 | 1-Butoxy-3-tert-butyl-2-propanol | -172.80 | -8.85 | -3.91 |
| C14H10O3 | Benzoic acid, anhydride | -76.30 | 8.47 | 12.13 |
| C2H2O4 | Oxalic acid | -175.00 | 8.75 | 18.75 |
| C2H6O4 | Dioxybismethanol | -124.50 | -14.08 | 5.74 |
| C4H4O4 | 1,4-Dioxan-2,5-dione | -146.30 | -0.99 | -3.28 |
| C4H6O4 | Dimethyl oxalate | -169.52 | 11.19 | 12.22 |
| C4H8O4 | 1,3,5,7-Tetroxane | -148.24 | -7.20 | -19.43 |
| C5H8O4 | Dimethyl malonate | -176.35 | 1.61 | -0.45 |
| C5H8O4 | Ethylmalonic acid | -203.10 | 7.68 | 10.49 |
| C5H8O4 | Methylene diacetate | -186.58 | -0.24 | -2.28 |
| C5H12O4 | Tetramethoxymethane | -173.80 | 3.13 | -5.30 |
| C6H10O4 | 1,1-Diacetoxyethane | -194.20 | -2.00 | -2.52 |
| C6H10O4 | Dimethyl methylmalonate | -183.69 | 3.54 | 3.50 |
| C7H12O4 | 2,2-Diacetoxypropane | -199.30 | -1.67 | -5.09 |
| C7H12O4 | Diethyl malonate | -190.10 | -0.36 | -1.44 |
| C7H12O4 | Dimethyl dimethylmalonate | -191.86 | 6.94 | 7.52 |
| C7H16O4 | 3,5,7,9-Tetraoxyundecane | -177.10 | -1.65 | -12.24 |
| C8H16O4 | 12-Crown-4 | -150.80 | -12.06 | -20.88 |
| C10H6O4 | 5,8-Dihydroxy-1,4-naphthalenedione | -119.30 | -14.77 | 2.43 |
| C10H10O4 | Dimethyl isophthalate | -150.40 | 6.48 | 5.67 |
| C10H10O4 | Dimethyl phthalate | -144.90 | 4.29 | 5.01 |
| C10H22O4 | 1-(tert-Butyldioxy)-3-propoxy-2-propanol | -157.00 | -4.77 | 5.41 |
| C11H12O4 | Benzal diacetate | -167.30 | 6.59 | 6.87 |
| C11H24O4 | 1-Butoxy-1-tert-butyldioxy-2-propanol | -161.30 | -12.11 | 0.57 |
| C12H14O4 | 1,1-Ethanediol, 2-phenyl-, diacetate | -167.30 | -1.99 | -2.16 |
| C12H14O4 | Benzyl diacetate | -161.77 | -7.29 | -7.70 |
| C14H6O4 | 1,4,9,10-Anthracenetetrone | -49.95 | -4.28 | -0.07 |
| C14H8O4 | 1,4-Dihydroxy-9,10-anthracenedione | -112.60 | -14.49 | 4.13 |
| C14H10O4 | Diphenyl oxalate | -104.50 | 11.86 | 17.36 |
| C14H12O4 | Dimethyl naphthalene-2,6-dicarboxylate | -132.70 | 5.82 | 4.31 |
| C18H30O4 | p-Diacetylbenzene diethyl ketal | -189.70 | -3.01 | -0.59 |
| C3H4O5 | Tartronic acid | -227.50 | 5.25 | 11.88 |
| C5H10O5 | 1,3,5,7,9-pentaoxecane | -186.38 | -12.75 | -29.73 |
| C8H18O5 | 3,5,7,9,11-Pentaoxa-tridecane | -216.52 | -8.24 | -22.55 |
| C10H20O5 | 15-Crown-5 | -191.10 | -17.11 | -25.93 |
| C7H10O6 | Trimethyl methanetricarboxylate | -252.08 | 2.13 | 0.85 |
| C10H16O6 | Triethyl methanetricarboxylate | -280.37 | 6.56 | 6.64 |
| C11H18O6 | Triethyl 1,1,1-ethanetricarboxylate | -286.19 | 5.82 | 9.13 |
| C18H22O8 | Tetraethylpyromellitate | -353.00 | 16.67 | 19.28 |
| C22H30O8 | Tetrapropyl 1,2,4,5-benzene tetracarboxylate | -370.00 | 12.02 | 19.78 |