| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CNHO | Hydrogen isocyanate | -24.30 | 0.89 | 3.29 |
| CNH3O | Formamide | -44.50 | 0.40 | 3.86 |
| C2NH5O | Acetaldoxime | -5.39 | -6.53 | -1.97 |
| C2NH5O | Acetamide | -56.96 | 0.40 | 1.85 |
| C3NH3O | Isoxazole | 19.60 | 3.10 | 3.73 |
| C3NH3O | Oxalone | -3.71 | 4.09 | 2.06 |
| C3NH5O | Acrylamine | -31.12 | 0.89 | 3.02 |
| C3NH5O | Methoxyacetonitrile | -8.50 | -1.30 | -0.25 |
| C3NH7O | Dimethylformamide | -45.80 | 1.97 | 4.80 |
| C3NH7O | N-Methyl acetamide | -59.27 | 3.87 | 4.76 |
| C3NH7O | Propanamide | -61.89 | 1.44 | 3.76 |
| C3NH9O | Dimethylaminomethanol | -48.60 | -3.44 | -2.16 |
| C4NH5O | 3-Methyl isoxazole | 8.52 | 4.71 | 4.55 |
| C4NH5O | 5-Methyl isoxazole | 8.14 | 3.22 | 4.34 |
| C4NH7O | 2-Pyrrolidinone | -47.17 | -2.56 | -4.01 |
| C4NH7O | 4,5-Dihydro-2-methyl oxazole | -31.18 | -0.99 | -1.60 |
| C4NH7O | Methacrylamide | -37.69 | -1.78 | 0.00 |
| C4NH9O | 2-Methyl propanamide | -67.50 | 1.56 | 3.99 |
| C4NH9O | Butanamide | -66.70 | 0.81 | 3.02 |
| C4NH9O | Isobutylamide | -67.50 | 1.57 | 4.00 |
| C4NH11O | N,N-Diethyl-hydroxylamine | -29.10 | -6.02 | -3.31 |
| C5NH5O | 2-Pyridinol | -19.00 | 1.88 | 4.17 |
| C5NH5O | 3-Pyridinol | -10.40 | -0.43 | 1.85 |
| C5NH5O | 4-Pyridinol | -7.20 | -6.81 | -5.00 |
| C5NH5O | Pyridine 1 oxide | 21.00 | 2.96 | 3.10 |
| C5NH7O | 3,5-Dimethyl isoxazole | -4.30 | 6.22 | 6.51 |
| C5NH9O | 1-Methyl-2-pyrrolidinone | -50.39 | 0.39 | -0.91 |
| C5NH9O | 2-Ethyl-4,5-dihydro-oxazole | -35.59 | -0.90 | -1.17 |
| C5NH9O | N,N-Dimethylamino-2-propen-3-al | -24.85 | 3.61 | 6.10 |
| C5NH11O | 1-(Dimethylamino)-2-propanone | -43.04 | -4.15 | -3.12 |
| C5NH11O | 2,2-Dimethyl-propanamide | -74.83 | 3.35 | 5.31 |
| C5NH11O | N,N-Dimethyl propanamide | -59.79 | 0.65 | 3.33 |
| C6NH7O | 2-Hydroxy-6-methylpyridine | -28.75 | 1.33 | 2.53 |
| C6NH7O | 3-Hydroxy-2-methylpyridine | -20.20 | 0.20 | 2.48 |
| C6NH7O | 3-Hydroxy-6-methylpyridine | -16.70 | -3.27 | -1.68 |
| C6NH7O | 4-Hydroxy-2-methylpyridine | -17.10 | -7.21 | -6.54 |
| C6NH7O | 6-Methyl-2(1H)-pyridinone | -28.75 | -2.87 | -5.40 |
| C6NH7O | m-Amino phenol | -23.60 | -1.83 | -2.19 |
| C6NH7O | o-Amino phenol | -24.95 | -0.58 | 4.33 |
| C6NH7O | p-Amino phenol | -21.60 | 0.04 | 0.17 |
| C6NH9O | Trimethyl isoxazole | -4.80 | -1.75 | -0.60 |
| C6NH11O | Caprolactam | -57.27 | -1.00 | -2.88 |
| C6NH11O | Cyclohexanone oxime | -17.90 | -8.65 | -7.06 |
| C6NH13O | N,N-Diethyl acetamide | -68.64 | 0.19 | 0.67 |
| C6NH13O | N,N-Dimethylbutyramine | -64.74 | 0.14 | 2.71 |
| C7NH5O | Benzoxazole | 10.79 | 7.20 | 5.72 |
| C7NH5O | Isocyanatobenzene | -3.48 | 8.47 | 8.55 |
| C7NH7O | Benzamide | -24.12 | 4.50 | 6.28 |
| C7NH11O | N,N-Dimethylamino-2,4-pentadiene-5-al | -6.95 | -0.62 | 2.54 |
| C7NH13O | 2-Methoxy-3,3-dimethylbutanenitrile | -39.40 | 2.40 | 3.13 |
| C7NH15O | N,N-Diethylaminoacetone | -55.76 | -1.38 | 0.65 |
| C7NH15O | N,N-Dimethyl-tert-butylcarboxamide | -68.38 | 1.22 | 2.50 |
| C8NH5O | alpha-oxo Benzeneacetonitrile | 28.10 | 0.92 | 3.70 |
| C8NH9O | 1,3-dimethyl-2-nitroso-benzene | 33.40 | -11.33 | -6.96 |
| C8NH9O | N-methyl-N-phenyl formamide | -18.07 | 3.16 | 5.10 |
| C8NH17O | Octanone-1-oxime | -35.70 | -6.19 | -1.17 |
| C8NH17O | Octanone-2-oxime | -43.20 | -2.76 | 0.97 |
| C8NH17O | Octanone-3-oxime | -41.30 | -5.23 | -0.59 |
| C8NH17O | Octanone-4-oxime | -43.30 | -0.33 | 3.47 |
| C9NH7O | 2(1H)-Quinolinone | -6.09 | -1.03 | -3.35 |
| C9NH7O | 3-Phenyl isoxazole | 33.30 | 14.29 | 14.13 |
| C9NH7O | 4-Quinolinol | 4.97 | -1.06 | -0.05 |
| C9NH7O | 5-Phenyl isoxazole | 38.30 | 6.90 | 8.62 |
| C9NH7O | 8-Quinolinol | 1.60 | -2.52 | 2.87 |
| C9NH7O | a-Cyanoacetophenone | 16.80 | 0.33 | 3.63 |
| C9NH11O | 2,4,6-Trimethylnitrosobenzene | 25.67 | -14.17 | -10.81 |
| C9NH11O | N,N-Dimethyl benzamide | -20.60 | 1.23 | 3.40 |
| C9NH13O | N,N-Dimethyamino-2,4,6-heptatriene-7-al | 5.17 | 0.60 | 3.76 |
| C9NH17O | 2,2,6,6-Tetramethyl-4-piperidinone | -65.40 | -3.22 | -10.03 |
| C10NH9O | 2-Methyl-4-hydroxyquinoline | -5.60 | -0.65 | -0.84 |
| C10NH9O | 2-Methyl-8-quinolinol | -9.42 | -1.62 | 3.20 |
| C10NH9O | 3-Methyl-5-phenyl isoxazole | 24.50 | 11.32 | 12.13 |
| C10NH9O | 4-Methyl-2-hydroxyquinoline | -14.60 | 5.19 | 5.81 |
| C10NH9O | 5-Methyl-3-phenyl isoxazole | 23.60 | 12.72 | 12.97 |
| C10NH9O | beta-Cyanopropiophenone | 7.20 | 1.10 | 4.36 |
| C10NH11O | 2,4,6-Trimethylbenzonitrile, N-oxide | 32.70 | -12.13 | -14.18 |
| C10NH13O | 2-(Dimethylamino)-acetophenone | -11.10 | 0.76 | 3.21 |
| C10NH13O | N,N,4-Trimethyl benzamide | -26.90 | -2.39 | -0.60 |
| C11NH13O | (E)-3-(Methylamino)-1-phenyl-but-2-enone | -12.80 | 1.92 | 2.10 |
| C11NH15O | 1-Propanone, 2-(dimethylamino)-1-phenyl- | -16.70 | -1.55 | 0.70 |
| C11NH15O | 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N | 7.40 | 1.66 | 1.26 |
| C11NH17O | 1-Adamantanecarboxamide | -76.20 | 4.65 | 0.60 |
| C11NH23O | N,N-Dimethylnonamide | -89.40 | -0.50 | 2.35 |
| C12NH9O | Phenoxazine | 22.50 | -1.26 | -1.68 |
| C12NH17O | 2-(Diethylamino)-1-phenylethanone | -23.00 | 0.94 | 3.85 |
| C13NH9O | 9,10-Dihydro-9-oxoacridine | 8.30 | 4.62 | 2.15 |
| C13NH11O | Benzenamine, N-(phenylmethylene)-, N-oxide | 62.90 | -1.78 | 0.50 |
| C13NH19O | 1-Propanone, 2-(diethylamino)-1-phenyl- | -29.70 | 1.19 | 4.26 |
| C13NH21O | N,N-Dimethyl-1-adamantylcarboxamide | -68.40 | -1.13 | -5.11 |
| C14NH21O | 4-Isopropylbenzylidene t-butylamine N-oxide | -12.20 | 1.71 | 1.79 |
| CN2H4O | Urea | -58.70 | 7.59 | 10.47 |
| C2N2H6O | N-Methyl urea | -56.33 | 4.91 | 7.57 |
| C4N2H6O | Dimethyl furazan | 25.60 | 3.09 | 8.59 |
| C4N2H10O | Isopropylurea | -69.26 | 3.21 | 4.07 |
| C5N2H8O | 5-Amino-3,4-dimethylisoxazole | 1.24 | 2.80 | 3.18 |
| C5N2H12O | (1-Methylpropyl) urea | -73.38 | 2.78 | 4.15 |
| C5N2H12O | N,N-diethylurea | -65.08 | 0.76 | 2.01 |
| C5N2H12O | Tetramethylurea | -49.13 | -0.13 | 4.35 |
| C4N3H5O | 4-Amino-2(1H)-pyrimidinone | -14.20 | 3.75 | 7.79 |
| CNH3O2 | Methyl nitrite | -15.80 | -3.39 | -0.71 |
| CNH3O2 | Nitromethane | -17.90 | 0.71 | 1.59 |
| C2NH5O2 | Ethyl nitrite | -25.90 | -1.25 | 1.32 |
| C2NH5O2 | Glycine | -93.70 | 0.46 | 0.48 |
| C2NH5O2 | Methyl carbamate | -101.60 | 9.33 | 9.39 |
| C2NH5O2 | Nitroethane | -23.50 | 0.86 | 2.09 |
| C3NH7O2 | Alanine | -99.12 | 0.07 | -0.24 |
| C3NH7O2 | beta-Alanine | -101.00 | 3.36 | 3.58 |
| C3NH7O2 | Isopropylnitrite | -31.90 | -3.28 | -0.88 |
| C3NH7O2 | N-Methylglycine | -87.77 | -8.23 | -2.91 |
| C3NH7O2 | Propyl nitrite | -28.40 | -3.19 | -0.26 |
| C3NH7O2 | Urethane | -106.70 | 6.60 | 7.05 |
| C4NH5O2 | Methyl cyanoacetate | -58.15 | -0.72 | -0.09 |
| C4NH5O2 | Succinimide | -89.75 | -1.34 | -2.05 |
| C4NH9O2 | 2-Nitrobutane | -39.10 | 4.77 | 5.16 |
| C4NH9O2 | 2-Nitroisobutane | -42.20 | 6.52 | 6.15 |
| C4NH9O2 | 4-Aminobutanoic acid | -105.00 | 2.65 | 2.87 |
| C4NH9O2 | Isobutyl nitrite | -36.10 | -1.53 | 0.84 |
| C4NH9O2 | n-Butyl nitrite | -34.80 | -2.30 | 0.43 |
| C4NH9O2 | Sec-butyl nitrite | -36.50 | -3.38 | -0.67 |
| C4NH9O2 | t-Butyl nitrite | -41.00 | -2.03 | -0.79 |
| C4NH11O2 | Diethanolamine | -94.91 | 1.33 | -0.67 |
| C5NH5O2 | N-Methylmaleimide | -61.19 | 10.40 | 9.42 |
| C5NH7O2 | Glutarimide | -94.07 | -5.63 | -6.84 |
| C5NH7O2 | N-Methylsuccinimide | -93.10 | 1.67 | 1.33 |
| C5NH9O2 | Proline | -87.52 | -4.65 | -8.24 |
| C5NH11O2 | 5-Aminovaleric acid | -109.98 | 2.03 | 2.40 |
| C5NH11O2 | N,N-Dimethylglycine methyl ester | -88.53 | 1.28 | -0.02 |
| C5NH11O2 | tert-Pentyl nitrite | -45.80 | -1.20 | 0.60 |
| C5NH11O2 | Valine | -108.20 | -7.80 | -0.61 |
| C5NH13O2 | 1,1-Dimethoxy-trimethylamine | -85.00 | -3.05 | -4.51 |
| C6NH5O2 | Niacin | -52.94 | -3.65 | -1.32 |
| C6NH5O2 | Nitrobenzene | 15.40 | 2.78 | 3.11 |
| C6NH9O2 | Ethyl 2-cyanopropionate | -74.60 | 1.40 | 2.52 |
| C6NH13O2 | Ethyl N,N-dimethylglycinate | -97.30 | 1.82 | 0.59 |
| C6NH13O2 | Hexanoic acid, 6-amino- | -115.30 | 0.40 | 0.43 |
| C6NH13O2 | Isoleucine | -110.00 | -10.07 | -2.71 |
| C6NH13O2 | Leucine | -113.10 | -0.76 | -1.12 |
| C6NH13O2 | Methyl N,N-dimethylalaninate | -94.30 | 0.09 | -1.44 |
| C6NH15O2 | N,N-Dimethylacetamide dimethyl acetal | -92.50 | -3.79 | -5.59 |
| C7NH7O2 | m-Aminobenzoic acid | -69.15 | 2.27 | 3.33 |
| C7NH7O2 | o-Aminobenzoic acid | -70.80 | -8.56 | 0.19 |
| C7NH7O2 | p-Aminobenzoic acid | -70.24 | -0.23 | 0.02 |
| C7NH7O2 | p-Nitrotoluene | 7.38 | 0.17 | -0.19 |
| C7NH7O2 | Phenylnitromethane | 7.34 | 7.07 | 6.60 |
| C7NH15O2 | Methyl N,N-,a,a-tetramethylglycinate | -108.10 | 10.25 | 8.87 |
| C8NH9O2 | 2,6-Dimethylnitrobenzene | 2.10 | -1.62 | -3.07 |
| C8NH9O2 | 2-Amino-2-phenylacetic acid | -67.00 | -2.30 | 1.58 |
| C8NH9O2 | 2-Nitro-m-xylene | 2.10 | -2.30 | -3.55 |
| C8NH9O2 | N-Phenylglycine | -64.20 | -5.87 | -1.85 |
| C8NH17O2 | 8-Aminocaprylic acid | -125.00 | 1.78 | 2.36 |
| C9NH7O2 | 2-Methyl-1H-isoindole-1,3(2H)-dione | -55.90 | 12.33 | 10.97 |
| C9NH11O2 | Nitromesitylene | -6.41 | -4.44 | -6.55 |
| C9NH11O2 | Phenylalanine | -69.30 | -3.51 | -3.11 |
| C9NH16O2 | 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy | -51.50 | -15.21 | -21.50 |
| C9NH17O2 | 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone | -71.20 | -10.34 | -13.99 |
| C9NH18O2 | 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy | -69.60 | -8.71 | -15.44 |
| C9NH19O2 | 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol | -82.50 | -9.67 | -13.81 |
| C10NH7O2 | 1-Nitroso-2-naphthalenol | 8.60 | -6.66 | 4.51 |
| C10NH7O2 | 1-Nitroso-4-naphthalenol | 17.80 | -5.19 | -0.35 |
| C10NH7O2 | 2-Nitroso-1-naphthalenol | 8.90 | -7.55 | 4.06 |
| C10NH13O2 | N,N-Dimethyl 4-methoxybenzamide | -53.70 | -6.25 | -5.23 |
| C10NH15O2 | 1-Nitroadamantane | -45.70 | 9.03 | 3.28 |
| C10NH15O2 | 2-Nitroadamantane | -43.00 | 7.84 | 2.30 |
| C13NH11O2 | Phenol, 2-[(phenylimino)methyl]-, N-oxide | 12.90 | -8.73 | 2.49 |
| C14NH13O2 | Benzenamine, N-[(4-methoxyphenyl)methylene]-, N | 26.20 | -4.45 | -4.45 |
| C15NH17O2 | N-(3-Phenoxy-2-hydroxypropyl)aniline | -44.10 | 5.51 | 4.95 |
| C2N2H4O2 | Oxalamide | -92.52 | -2.28 | 10.06 |
| C2N2H6O2 | N-Nitrodimethylamine | -3.20 | -2.63 | -4.58 |
| C3N2H6O2 | Acetyl-urea | -105.60 | 4.62 | 6.76 |
| C3N2H6O2 | Propanediamide | -99.52 | -7.23 | 2.62 |
| C4N2H4O2 | Pyrazine-1,4-dioxide | 36.30 | -3.56 | -3.29 |
| C4N2H4O2 | Uracil | -72.43 | -1.75 | -3.16 |
| C5N2H6O2 | Thymine | -78.56 | -3.95 | -4.37 |
| C6N2H6O2 | m-Nitroaniline | 14.90 | 1.71 | 1.55 |
| C6N2H6O2 | p-Nitroaniline | 13.20 | -0.25 | -1.13 |
| C6N2H14O2 | Lysine | -102.50 | -4.70 | -6.27 |
| C8N2H10O2 | N,N-Dimethyl-m-nitroaniline | 17.40 | 0.50 | 0.75 |
| C8N2H10O2 | N,N-Dimethyl-p-nitroaniline | 16.10 | -1.17 | -1.98 |
| C11N2H12O2 | Tryptophan | -51.60 | -0.63 | -3.58 |
| C2N3H5O2 | Imidodicarbonic diamide | -104.40 | -2.32 | 9.22 |
| C6N3H9O2 | Histidine | -63.50 | 3.98 | 1.73 |
| C6N4H14O2 | Argenine | -84.30 | 0.23 | 2.98 |
| CNH3O3 | Methyl nitrate | -29.11 | -2.33 | -7.74 |
| C2NH3O3 | Oxamic acid | -132.00 | 1.37 | 11.38 |
| C2NH5O3 | Ethyl nitrate | -36.83 | -1.97 | -7.03 |
| C3NH7O3 | Serine | -133.50 | -9.55 | -3.82 |
| C4NH3O3 | 2-Nitrofuran | -6.90 | 3.51 | 2.57 |
| C4NH9O3 | Threonine | -140.50 | -12.10 | -2.17 |
| C6NH5O3 | m-Nitrophenol | -25.22 | 0.00 | 0.97 |
| C6NH5O3 | o-Nitrophenol | -30.78 | -8.59 | -0.37 |
| C6NH5O3 | p-Nitrophenol | -27.41 | -0.69 | -0.77 |
| C9NH11O3 | Tyrosine | -111.60 | -6.82 | -5.36 |
| C4N2H4O3 | Barbituric acid | -121.80 | -9.45 | -10.40 |
| C4N2H8O3 | Asparagine | -137.80 | -10.88 | -3.33 |
| C4N2H8O3 | GLY-GLY | -136.40 | -5.81 | 2.14 |
| C5N2H10O3 | Glutamine | -142.40 | -10.93 | -2.76 |
| C6N2H12O3 | ALA-ALA | -152.40 | 1.52 | 4.00 |
| C9N2H6O3 | 8-Hydroxy-5-nitroquinoline | -0.41 | -5.08 | -0.52 |
| C10N2H16O3 | PRO-PRO | -131.40 | -10.36 | -9.51 |
| C10N2H20O3 | VAL-VAL | -160.60 | -14.20 | -8.52 |
| C12N2H24O3 | ILE-ILE | -176.50 | -2.41 | -1.65 |
| C12N2H24O3 | LEU-LEU | -177.10 | -6.11 | -3.00 |
| C3N3H3O3 | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione | -134.81 | 3.30 | 3.88 |
| C6N3H9O3 | 1,3,5-Trimethyl-s-triazine-2,4,6-trione | -141.10 | 8.42 | 12.01 |
| C6N3H9O3 | 2,4,6-Trimethoxy-s-triazine | -70.10 | -3.17 | 1.11 |
| C4NH7O4 | Aspartic acid | -185.90 | -6.68 | -0.40 |
| C5NH9O4 | Glutamic acid | -189.70 | -2.51 | -2.90 |
| C6NH5O4 | 4-Nitrocatechol | -69.31 | -6.40 | 1.61 |
| C7NH5O4 | p-Nitrobenzoic acid | -68.70 | 0.09 | 1.83 |
| CN2H2O4 | Dinitromethane | -13.30 | 5.08 | 5.96 |
| C6N2H4O4 | m-Dinitrobenzene | 11.30 | 5.95 | 5.99 |
| C6N2H4O4 | o-Dinitrobenzene | 20.20 | -2.95 | -2.91 |
| C6N2H4O4 | p-Dinitrobenzene | 13.30 | 4.01 | 4.83 |
| C7N2H6O4 | 2,4-Dinitrotoluene | 7.93 | 0.84 | -1.29 |
| C7N2H6O4 | Dinitrophenylmethane | 8.30 | 11.61 | 12.76 |
| C22N2H20O4 | N,N'-Bis(m-methoxyphenyl) terephthalamide | -81.30 | -5.67 | -9.30 |
| C22N2H20O4 | N,N'-Bis(o-methoxyphenyl) terephthalamide | -74.20 | -24.88 | -9.17 |
| C22N2H20O4 | N,N'-Bis(p-methoxyphenyl) terephthalamide | -76.60 | -6.23 | -8.25 |
| CN3H3O4 | Methyldinitramine | 10.30 | 1.17 | -3.53 |
| C6N2H12O5 | SER-SER | -211.60 | -28.15 | -15.44 |
| C8N2H16O5 | THR-THR | -230.20 | -27.77 | -12.41 |
| CN3HO6 | Trinitromethane | -3.20 | 11.02 | 12.52 |
| C2N3H3O6 | 1,1,1-Trinitroethane | -12.40 | 11.59 | 14.23 |
| C7N3H5O6 | 2,4,6-Trinitrotoluene | 12.90 | -2.13 | -3.87 |
| C9NH9O7 | 2-(Diacetoxymethyl)-5-nitrofuran | -184.40 | 0.78 | 2.31 |
| C8N2H11O7 | ASP-ASP | -269.00 | -24.90 | -8.12 |
| C7N3H5O7 | 2,4,6-Trinitroanisole | -5.80 | -10.06 | -12.48 |
| C8N3H7O7 | 2,4,6-Trinitrophenetole | -20.10 | -4.62 | -6.88 |
| C3N3H5O9 | Glycerol trinitrate | -64.70 | -17.71 | -34.70 |
| C5N4H8O12 | Pentaerythritol tetranitrate | -92.50 | -17.07 | -39.14 |
| C4N7H5O12 | Bis(2,2,2-trinitroethyl)-amine | 11.30 | -1.61 | 18.39 |