Errors in Heat of Formation

Date: Thu Mar 11 09:02:27 2021

Errors in Calculated Heats of Formation for compounds containing the elements H C N O (kcal/mol)

Empirical	Name	Expt.	PM7	PM6-D3H4	PM6	PM6-DH2X	PM6-DH+	RM1
CNHO	Hydrogen isocyanate	-24.30	0.89	3.22	3.29	3.25	3.25	7.10
CNH3O	Formamide	-44.50	0.40	6.07	3.86	3.81	3.81	-2.52
C2NH5O	Acetaldoxime	-5.39	-6.53	2.82	-1.97	-2.22	-2.22	-2.56
C2NH5O	Acetamide	-56.96	0.40	8.75	1.85	1.59	1.59	-1.00
C3NH3O	Isoxazole	19.60	3.10	3.32	3.73	3.50	3.50	8.47
C3NH3O	Oxalone	-3.71	4.09	1.65	2.06	1.84	1.84	2.06
C3NH5O	Acrylamine	-31.12	0.89	6.26	3.02	2.59	2.59	-2.15
C3NH5O	Methoxyacetonitrile	-8.50	-1.30	5.26	-0.25	-0.70	-0.70	1.15
C3NH7O	Dimethylformamide	-45.80	1.97	13.88	4.80	4.24	4.24	4.37
C3NH7O	N-Methyl acetamide	-59.27	3.87	14.16	4.76	4.24	4.24	5.00
C3NH7O	Propanamide	-61.89	1.44	12.25	3.76	3.28	3.28	-0.64
C3NH9O	Dimethylaminomethanol	-48.60	-3.44	8.46	-2.18	-2.86	-2.86	-0.86
C4NH5O	3-Methyl isoxazole	8.52	4.71	8.77	4.55	3.95	3.95	10.24
C4NH5O	5-Methyl isoxazole	8.14	3.22	8.52	4.34	3.73	3.73	10.56
C4NH7O	2-Pyrrolidinone	-47.17	-2.56	0.26	-4.01	-4.70	-4.70	-5.28
C4NH7O	4,5-Dihydro-2-methyl oxazole	-31.18	-0.99	5.59	-1.60	-2.26	-2.26	2.24
C4NH7O	Methacrylamide	-37.69	-1.78	7.56	0.00	-0.99	-0.99	-4.71
C4NH9O	2-Methyl propanamide	-67.50	1.56	15.57	3.99	2.94	2.94	-1.55
C4NH9O	Butanamide	-66.70	0.81	13.18	3.02	2.29	2.29	-1.05
C4NH9O	Isobutylamide	-67.50	1.57	15.58	3.99	2.95	2.95	-1.56
C4NH11O	N,N-Diethyl-hydroxylamine	-29.10	-6.02	9.22	-3.31	-4.29	-4.29	-1.76
C5NH5O	2-Pyridinol	-19.00	1.88	3.27	4.17	3.31	3.31	0.75
C5NH5O	3-Pyridinol	-10.40	-0.43	0.97	1.85	1.03	1.03	-4.10
C5NH5O	4-Pyridinol	-7.20	-6.81	-5.88	-5.00	-5.83	-5.83	-9.06
C5NH5O	Pyridine 1 oxide	21.00	2.96	2.23	3.10	2.24	2.24	7.71
C5NH7O	3,5-Dimethyl isoxazole	-4.30	6.22	15.30	6.51	5.52	5.52	13.68
C5NH9O	1-Methyl-2-pyrrolidinone	-50.39	0.39	7.58	-0.91	-2.02	-2.02	-0.23
C5NH9O	2-Ethyl-4,5-dihydro-oxazole	-35.59	-0.90	7.73	-1.17	-2.12	-2.13	1.80
C5NH9O	N,N-Dimethylamino-2-propen-3-al	-24.85	3.61	15.17	6.10	5.06	5.06	4.94
C5NH11O	1-(Dimethylamino)-2-propanone	-43.04	-4.15	11.81	-3.12	-4.59	-4.59	-2.59
C5NH11O	2,2-Dimethyl-propanamide	-74.83	3.35	21.64	5.31	3.79	3.79	-1.87
C5NH11O	N,N-Dimethyl propanamide	-59.79	0.65	18.64	3.34	2.16	2.16	4.09
C6NH7O	2-Hydroxy-6-methylpyridine	-28.75	1.33	6.25	2.53	1.25	1.25	0.99
C6NH7O	2-Methyl-3-pyridinol	-20.20	0.68	7.39	2.40	1.10	1.10	-2.77
C6NH7O	3-Hydroxy-2-methylpyridine	-20.20	0.20	6.13	2.48	1.18	1.18	-3.34
C6NH7O	3-Hydroxy-6-methylpyridine	-16.70	-3.27	2.06	-1.68	-2.92	-2.92	-7.06
C6NH7O	4-Hydroxy-2-methylpyridine	-17.10	-7.21	-2.80	-6.54	-7.79	-7.79	-8.79
C6NH7O	6-Methyl-2(1H)-pyridinone	-28.75	-2.87	-1.48	-5.40	-6.70	-6.70	-4.80
C6NH7O	m-Amino phenol	-23.60	-1.83	-1.13	-2.19	-3.52	-3.52	-7.39
C6NH7O	o-Amino phenol	-24.95	4.53	5.30	4.33	2.45	2.63	-0.43
C6NH7O	p-Amino phenol	-21.60	0.04	1.61	0.17	-1.15	-1.15	-6.50
C6NH9O	Trimethyl isoxazole	-4.80	-1.75	12.70	-0.60	-2.16	-2.16	5.48
C6NH11O	Caprolactam	-57.27	-1.00	4.56	-2.20	-4.63	-4.63	-2.24
C6NH11O	Cyclohexanone oxime	-17.90	-8.65	0.02	-7.06	-8.68	-8.69	-8.28
C6NH13O	N,N-Diethyl acetamide	-68.64	0.19	18.38	0.72	-1.34	-1.35	5.78
C6NH13O	N,N-Dimethylbutyramine	-64.74	0.14	19.66	2.73	1.27	1.27	3.87
C7NH5O	Benzoxazole	10.79	7.20	4.37	5.72	4.28	4.28	3.91
C7NH5O	Isocyanatobenzene	-3.48	8.47	7.32	8.55	7.19	7.19	12.62
C7NH7O	Benzamide	-24.12	4.50	7.62	6.28	4.73	4.73	0.22
C7NH11O	N,N-Dimethylamino-2,4-pentadiene-5-al	-6.95	-0.62	11.33	2.54	1.02	1.02	2.33
C7NH13O	2-Methoxy-3,3-dimethylbutanenitrile	-39.40	2.40	20.56	3.13	0.67	0.67	3.12
C7NH15O	N,N-Diethylaminoacetone	-55.76	-1.38	17.83	-0.36	-3.04	-3.07	1.62
C7NH15O	N,N-Dimethyl-tert-butylcarboxamide	-68.38	1.22	27.19	2.51	-0.04	-0.04	2.88
C8NH5O	alpha-oxo Benzeneacetonitrile	28.10	0.92	2.11	3.70	1.97	1.97	-1.57
C8NH9O	1,3-dimethyl-2-nitroso-benzene	33.40	-11.33	1.46	-6.96	-9.07	-9.07	-17.63
C8NH9O	N-methyl-N-phenyl formamide	-18.07	3.16	8.08	5.12	3.04	3.01	3.03
C8NH17O	Octanone-1-oxime	-35.70	-6.19	13.19	-1.17	-2.86	-2.86	-1.53
C8NH17O	Octanone-2-oxime	-43.20	-2.76	18.31	0.97	-0.95	-0.95	0.83
C8NH17O	Octanone-3-oxime	-41.30	-5.23	16.43	-0.59	-2.90	-2.90	-0.80
C8NH17O	Octanone-4-oxime	-43.30	-0.33	20.77	3.47	1.37	1.37	3.79
C9NH7O	2(1H)-Quinolinone	-6.09	-1.03	-5.34	-3.35	-5.67	-5.67	-7.11
C9NH7O	3-Phenyl isoxazole	33.30	14.29	12.49	14.13	12.08	12.08	17.71
C9NH7O	4-Quinolinol	4.97	-1.06	-2.06	-0.05	-2.38	-2.38	-5.56
C9NH7O	5-Phenyl isoxazole	38.30	6.90	6.68	8.62	6.53	6.53	12.43
C9NH7O	8-Quinolinol	1.60	1.13	0.57	2.87	0.34	0.34	-3.20
C9NH7O	a-Cyanoacetophenone	16.80	0.33	3.43	3.63	1.59	1.59	1.71
C9NH11O	2,4,6-Trimethylnitrosobenzene	25.67	-14.17	2.33	-10.81	-13.37	-13.37	-19.67
C9NH11O	N,N-Dimethyl benzamide	-20.60	1.23	10.08	3.40	0.50	0.50	2.51
C9NH13O	N,N-Dimethyamino-2,4,6-heptatriene-7-al	5.17	0.60	12.28	3.76	1.78	1.78	4.79
C9NH17O	2,2,6,6-Tetramethyl-4-piperidinone	-65.40	-3.22	11.21	-10.03	-13.74	-13.75	-9.28
C10NH9O	2-Methyl-4-hydroxyquinoline	-5.60	-0.65	1.72	-0.84	-3.63	-3.63	-4.47
C10NH9O	2-Methyl-8-quinolinol	-9.42	2.16	5.46	3.20	0.12	0.19	-1.59
C10NH9O	3-Methyl-5-phenyl isoxazole	24.50	11.32	14.85	12.13	9.66	9.66	16.99
C10NH9O	4-Methyl-2-hydroxyquinoline	-14.60	5.19	8.61	5.81	2.97	2.97	2.68
C10NH9O	5-Methyl-3-phenyl isoxazole	23.60	12.72	15.88	12.97	10.51	10.51	18.02
C10NH9O	beta-Cyanopropiophenone	7.20	1.10	5.61	4.36	2.07	2.07	3.56
C10NH11O	2,4,6-Trimethylbenzonitrile, N-oxide	32.70	-12.13	-1.48	-14.18	-17.27	-17.27	-5.45
C10NH13O	2-(Dimethylamino)-acetophenone	-11.10	0.76	11.73	3.28	0.00	0.00	0.01
C10NH13O	N,N,4-Trimethyl benzamide	-26.90	-2.39	10.82	-0.61	-3.95	-3.95	-0.71
C11NH13O	(E)-3-(Methylamino)-1-phenyl-but-2-enone	-12.80	1.92	8.87	1.64	-1.43	-1.44	2.02
C11NH15O	1-Propanone, 2-(dimethylamino)-1-phenyl-	-16.70	-1.55	12.07	0.70	-3.15	-3.17	-2.55
C11NH15O	2-Propanamine, 2-methyl-N-(phenylmethylene)-, N	7.40	1.66	14.05	1.26	-2.15	-2.16	6.79
C11NH17O	1-Adamantanecarboxamide	-76.20	4.65	7.67	0.59	-3.80	-3.80	-12.32
C11NH23O	N,N-Dimethylnonamide	-89.40	-0.50	27.03	2.34	-0.37	-0.37	3.67
C12NH9O	Phenoxazine	22.50	-1.26	-4.58	-1.67	-5.12	-5.12	-8.87
C12NH17O	2-(Diethylamino)-1-phenylethanone	-23.00	0.94	14.92	3.86	-1.18	-1.24	3.04
C13NH9O	9,10-Dihydro-9-oxoacridine	8.30	4.62	-1.03	2.15	-1.74	-1.75	-5.74
C13NH11O	Benzenamine, N-(phenylmethylene)-, N-oxide	62.90	-1.78	-3.81	0.51	-4.10	-4.13	3.73
C13NH19O	1-Propanone, 2-(diethylamino)-1-phenyl-	-29.70	1.19	18.19	4.15	-1.33	-1.32	2.09
C13NH21O	N,N-Dimethyl-1-adamantylcarboxamide	-68.40	-1.13	8.84	-5.11	-10.63	-10.64	-11.47
C14NH21O	4-Isopropylbenzylidene t-butylamine N-oxide	-12.20	1.71	23.88	1.78	-3.14	-3.14	7.68
CN2H4O	Urea	-58.70	7.59	13.87	9.46	9.24	9.22	1.34
C2N2H6O	N-Methyl urea	-56.33	4.91	14.28	7.55	7.11	7.10	2.73
C4N2H6O	Dimethyl furazan	25.60	3.09	17.36	8.59	7.61	7.61	20.03
C4N2H10O	Isopropylurea	-69.26	3.21	15.61	4.06	2.83	2.83	0.97
C5N2H8O	5-Amino-3,4-dimethylisoxazole	1.24	2.80	13.88	3.18	1.64	1.63	2.47
C5N2H12O	(1-Methylpropyl) urea	-73.38	2.78	17.15	4.15	2.45	2.45	0.48
C5N2H12O	N,N-diethylurea	-65.08	0.76	16.90	1.99	-0.01	-0.01	1.72
C5N2H12O	Tetramethylurea	-49.13	-0.13	21.90	4.34	2.63	2.63	4.70
C4N3H5O	4-Amino-2(1H)-pyrimidinone	-14.20	3.75	8.80	7.79	6.65	6.65	-3.06
CNH3O2	Methyl nitrite	-15.80	-3.39	3.59	-0.71	-0.89	-0.89	-6.07
CNH3O2	Nitromethane	-17.90	0.71	6.11	1.59	1.48	1.48	5.48
C2NH5O2	Ethyl nitrite	-25.90	-1.25	7.52	1.32	0.90	0.90	-3.32
C2NH5O2	Glycine	-93.70	0.46	4.48	0.48	0.11	0.11	-2.40
C2NH5O2	Methyl carbamate	-101.60	9.33	15.31	9.39	9.02	9.02	6.33
C2NH5O2	Nitroethane	-23.50	0.86	8.44	2.09	1.76	1.76	4.50
C3NH7O2	Alanine	-99.12	0.07	6.70	-0.24	-1.03	-1.03	-4.40
C3NH7O2	beta-Alanine	-101.00	3.36	9.19	3.58	2.96	2.96	1.80
C3NH7O2	Isopropylnitrite	-31.90	-3.28	8.58	-0.88	-1.69	-1.69	-4.20
C3NH7O2	N-Methylglycine	-87.77	-3.46	2.86	-2.95	-3.72	-3.65	-4.72
C3NH7O2	Propyl nitrite	-28.40	-3.19	7.71	-0.27	-0.87	-0.87	-4.41
C3NH7O2	Urethane	-106.70	6.60	15.01	7.05	6.41	6.41	5.60
C4NH5O2	Methyl cyanoacetate	-58.15	-0.72	4.96	-0.08	-0.86	-0.86	2.57
C4NH5O2	Succinimide	-89.75	-1.34	0.18	-2.05	-2.83	-2.83	-3.43
C4NH9O2	2-Nitrobutane	-39.10	4.77	16.00	5.16	3.92	3.92	7.03
C4NH9O2	2-Nitroisobutane	-42.20	6.52	20.15	6.15	4.91	4.91	5.80
C4NH9O2	4-Aminobutanoic acid	-105.00	2.65	9.98	2.87	2.01	2.01	1.18
C4NH9O2	Isobutyl nitrite	-36.10	-1.53	11.63	0.84	-0.32	-0.32	-3.90
C4NH9O2	n-Butyl nitrite	-34.80	-2.30	9.83	0.43	-0.45	-0.45	-4.44
C4NH9O2	Sec-butyl nitrite	-36.50	-3.38	10.41	-0.68	-1.83	-1.83	-3.97
C4NH9O2	t-Butyl nitrite	-41.00	-2.03	13.16	-0.79	-2.03	-2.03	-5.24
C4NH11O2	Diethanolamine	-94.91	1.33	5.01	-0.68	-1.57	-1.57	-0.21
C5NH5O2	N-Methylmaleimide	-61.19	10.40	12.55	9.43	8.27	8.27	6.75
C5NH7O2	Glutarimide	-94.07	-5.63	-3.13	-6.84	-8.08	-8.08	-7.29
C5NH7O2	N-Methylsuccinimide	-93.10	1.67	7.74	1.33	0.11	0.12	2.05
C5NH9O2	Proline	-87.52	-4.65	-4.50	-8.24	-9.78	-9.78	-10.16
C5NH11O2	5-Aminovaleric acid	-109.98	2.03	11.09	2.39	1.29	1.28	0.84
C5NH11O2	N,N-Dimethylglycine methyl ester	-88.53	1.28	14.27	-0.02	-1.44	-1.44	2.42
C5NH11O2	tert-Pentyl nitrite	-45.80	-1.20	16.10	0.60	-1.10	-1.10	-3.82
C5NH11O2	Valine	-108.20	-0.10	10.68	-0.62	-2.37	-2.36	-5.48
C5NH13O2	1,1-Dimethoxy-trimethylamine	-85.00	-3.05	12.05	-4.51	-6.43	-6.42	-0.90
C6NH5O2	Niacin	-52.94	-3.65	-2.68	-1.32	-2.59	-2.59	-7.64
C6NH5O2	Nitrobenzene	15.40	2.78	1.88	3.11	1.81	1.81	2.84
C6NH9O2	Ethyl 2-cyanopropionate	-74.60	1.40	12.35	2.52	0.92	0.91	5.62
C6NH13O2	Ethyl N,N-dimethylglycinate	-97.30	1.82	16.66	0.58	-1.18	-1.18	4.52
C6NH13O2	Hexanoic acid, 6-amino-	-115.30	0.40	10.66	0.43	-0.92	-0.92	-0.24
C6NH13O2	Isoleucine	-110.00	-2.28	10.28	-2.71	-5.12	-5.05	-5.71
C6NH13O2	Leucine	-113.10	-0.76	12.19	-1.14	-3.15	-3.15	-5.04
C6NH13O2	Methyl N,N-dimethylalaninate	-94.30	0.09	15.92	-1.44	-3.53	-3.53	0.69
C6NH15O2	N,N-Dimethylacetamide dimethyl acetal	-92.50	-3.79	15.18	-5.59	-8.19	-8.18	-2.79
C7NH7O2	m-Aminobenzoic acid	-69.15	2.27	3.86	3.33	1.52	1.52	-5.31
C7NH7O2	o-Aminobenzoic acid	-70.80	-0.34	0.14	0.20	-2.61	-2.15	-5.00
C7NH7O2	p-Aminobenzoic acid	-70.24	-0.23	0.58	0.02	-1.79	-1.79	-7.21
C7NH7O2	p-Nitrotoluene	7.38	0.17	3.34	-0.19	-1.91	-1.91	0.99
C7NH7O2	Phenylnitromethane	7.34	7.07	6.51	6.60	4.93	4.93	5.59
C7NH15O2	Methyl N,N-,a,a-tetramethylglycinate	-108.10	10.25	30.67	8.87	6.02	6.02	8.63
C8NH9O2	2,6-Dimethylnitrobenzene	2.10	-1.62	5.25	-3.07	-5.45	-5.45	2.87
C8NH9O2	2-Amino-2-phenylacetic acid	-67.00	2.15	1.99	1.58	-0.99	-0.99	-2.71
C8NH9O2	2-Nitro-m-xylene	2.10	-2.30	4.37	-3.55	-6.03	-6.06	-0.73
C8NH9O2	N-Phenylglycine	-64.20	-1.36	-1.76	-1.85	-4.20	-4.24	-4.12
C8NH17O2	8-Aminocaprylic acid	-125.00	1.78	15.70	2.36	0.51	0.51	0.90
C9NH7O2	2-Methyl-1H-isoindole-1,3(2H)-dione	-55.90	12.33	12.97	10.97	8.34	8.34	6.69
C9NH11O2	Nitromesitylene	-6.41	-4.44	6.12	-6.53	-9.40	-9.41	-1.94
C9NH11O2	Phenylalanine	-69.30	-2.75	-1.68	-3.11	-6.16	-6.17	-6.44
C9NH16O2	2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy	-51.50	-15.21	-1.49	-21.51	-25.52	-25.54	-21.89
C9NH17O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone	-71.20	-10.34	7.61	-13.99	-18.19	-18.19	-11.90
C9NH18O2	4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy	-69.60	-8.71	5.04	-15.45	-19.50	-19.52	-15.54
C9NH19O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol	-82.50	-9.67	8.43	-13.81	-18.04	-18.05	-11.96
C10NH7O2	1-Nitroso-2-naphthalenol	8.60	0.86	0.37	4.51	0.49	-0.14	-6.74
C10NH7O2	1-Nitroso-4-naphthalenol	17.80	-5.19	-2.92	-0.35	-3.34	-3.34	-15.45
C10NH7O2	2-Nitroso-1-naphthalenol	8.90	-0.25	-0.14	4.06	0.07	-0.58	-7.16
C10NH13O2	N,N-Dimethyl 4-methoxybenzamide	-53.70	-6.25	5.39	-5.22	-8.76	-8.76	-3.00
C10NH15O2	1-Nitroadamantane	-45.70	9.03	9.85	3.28	-0.64	-0.64	-5.73
C10NH15O2	2-Nitroadamantane	-43.00	7.84	7.40	2.30	-1.72	-1.72	-4.72
C13NH11O2	Phenol, 2-[(phenylimino)methyl]-, N-oxide	12.90	-1.60	-4.67	2.49	-3.98	-3.98	5.31
C14NH13O2	Benzenamine, N-[(4-methoxyphenyl)methylene]-, N	26.20	-4.45	-3.70	-4.76	-8.81	-8.82	1.43
C15NH17O2	N-(3-Phenoxy-2-hydroxypropyl)aniline	-44.10	5.51	3.58	4.99	-0.13	-0.26	7.30
C2N2H4O2	Oxalamide	-92.52	5.34	13.53	10.07	9.38	9.47	-2.60
C2N2H6O2	N-Nitrodimethylamine	-3.20	-2.63	4.09	-4.58	-5.26	-5.25	6.74
C3N2H6O2	Acetyl-urea	-105.60	4.62	13.04	6.76	5.92	5.92	3.76
C3N2H6O2	Propanediamide	-99.52	0.06	6.76	2.47	1.06	0.65	-3.89
C4N2H4O2	Pyrazine-1,4-dioxide	36.30	-3.56	-4.41	-3.29	-4.31	-4.31	3.67
C4N2H4O2	Uracil	-72.43	-1.75	-4.25	-3.16	-4.19	-4.19	-7.51
C5N2H6O2	Thymine	-78.56	-3.95	-0.83	-4.37	-5.80	-5.80	-10.46
C6N2H6O2	m-Nitroaniline	14.90	1.71	2.44	1.54	-0.15	-0.15	-3.38
C6N2H6O2	p-Nitroaniline	13.20	-0.25	-0.45	-1.13	-2.83	-2.83	-4.93
C6N2H14O2	Lysine	-102.50	-4.70	4.31	-6.27	-8.28	-8.28	-9.12
C8N2H8O2	Isophthalamide	-70.30	6.19	10.86	9.30	6.64	6.56	-3.61
C8N2H8O2	Teraphthalamide	-69.70	6.19	10.65	9.20	6.60	6.50	-3.70
C8N2H10O2	N,N-Dimethyl-m-nitroaniline	17.40	0.50	9.24	0.78	-1.84	-1.84	1.48
C8N2H10O2	N,N-Dimethyl-p-nitroaniline	16.10	-1.17	6.14	-1.98	-4.56	-4.56	0.53
C11N2H12O2	Tryptophan	-51.60	-0.59	-3.82	-3.60	-8.38	-8.38	-9.56
C2N3H5O2	Imidodicarbonic diamide	-104.40	5.34	12.00	9.22	7.11	7.57	0.89
C6N3H9O2	Histidine	-63.50	3.98	3.32	1.73	-0.76	-0.76	-7.90
C6N4H14O2	Argenine	-84.30	-5.28	5.13	0.55	-4.16	-5.21	-2.60
CNH3O3	Methyl nitrate	-29.11	-2.33	-3.63	-7.74	-7.98	-7.98	0.68
C2NH3O3	Oxamic acid	-132.00	7.01	12.94	11.38	10.82	10.92	-0.87
C2NH5O3	Ethyl nitrate	-36.83	-1.97	-0.89	-7.03	-7.50	-7.50	2.88
C3NH7O3	Serine	-133.50	-2.71	-0.79	-3.82	-5.03	-4.95	-8.25
C4NH3O3	2-Nitrofuran	-6.90	3.51	1.52	2.57	1.71	1.71	1.90
C4NH9O3	Threonine	-140.50	-1.87	4.24	-2.22	-3.84	-3.79	-6.89
C6NH5O3	m-Nitrophenol	-25.22	0.00	-0.54	0.97	-0.56	-0.57	-1.17
C6NH5O3	o-Nitrophenol	-30.78	-0.20	-4.31	-0.37	-1.23	-3.50	1.93
C6NH5O3	p-Nitrophenol	-27.41	-0.69	-2.29	-0.77	-2.31	-2.31	-1.11
C9NH11O3	Tyrosine	-111.60	-5.18	-4.44	-5.36	-8.66	-8.66	-10.05
C4N2H4O3	Barbituric acid	-121.80	-9.45	-10.26	-10.40	-11.68	-11.68	-13.14
C4N2H8O3	Asparagine	-137.80	-3.83	1.05	-3.33	-5.21	-5.66	-10.01
C4N2H8O3	GLY-GLY	-136.40	1.57	6.57	2.14	0.73	0.78	-1.03
C5N2H10O3	Glutamine	-142.40	-3.02	3.33	-2.79	-4.77	-4.69	-9.27
C6N2H12O3	ALA-ALA	-152.40	3.97	14.42	3.99	1.32	1.46	-0.19
C9N2H6O3	8-Hydroxy-5-nitroquinoline	-0.41	-0.32	-3.53	-0.52	-3.83	-3.82	-3.72
C10N2H16O3	PRO-PRO	-131.40	-4.76	-4.05	-9.49	-14.36	-14.32	-11.97
C10N2H20O3	VAL-VAL	-160.60	-9.38	10.20	-8.57	-13.83	-13.66	-13.07
C12N2H24O3	ILE-ILE	-176.50	-2.41	20.37	-1.64	-7.57	-7.57	-5.13
C12N2H24O3	LEU-LEU	-177.10	-3.72	19.88	-3.02	-8.47	-8.36	-6.14
C3N3H3O3	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione	-134.81	3.30	2.53	3.88	2.69	2.69	-4.07
C6N3H9O3	1,3,5-Trimethyl-s-triazine-2,4,6-trione	-141.10	8.42	22.98	12.01	9.47	9.47	10.99
C6N3H9O3	2,4,6-Trimethoxy-s-triazine	-70.10	-3.17	12.13	1.11	-1.06	-1.06	0.90
C4NH7O4	Aspartic acid	-185.90	-0.38	1.80	-0.39	-2.37	-2.59	-4.63
C5NH9O4	Glutamic acid	-189.70	-2.51	1.08	-2.90	-4.65	-4.66	-5.87
C6NH5O4	4-Nitrocatechol	-69.31	-0.02	-0.41	1.62	-0.38	-0.25	-2.91
C7NH5O4	p-Nitrobenzoic acid	-68.70	0.09	-0.18	1.83	-0.17	-0.17	-1.74
CN2H2O4	Dinitromethane	-13.30	5.08	6.55	5.96	5.34	5.30	8.82
C6N2H4O4	m-Dinitrobenzene	11.30	5.95	4.10	5.99	4.08	4.08	6.17
C6N2H4O4	o-Dinitrobenzene	20.20	-2.95	-4.79	-2.91	-4.82	-4.82	-2.73
C6N2H4O4	p-Dinitrobenzene	13.30	4.01	2.95	4.83	2.94	2.94	4.53
C7N2H6O4	2,4-Dinitrotoluene	7.93	0.84	1.47	-1.29	-3.78	-3.78	0.59
C7N2H6O4	Dinitrophenylmethane	8.30	11.61	9.91	12.73	9.79	9.78	10.06
C22N2H20O4	N,N'-Bis(m-methoxyphenyl) terephthalamide	-81.30	-5.67	-7.33	-9.30	-17.09	-17.09	-6.02
C22N2H20O4	N,N'-Bis(o-methoxyphenyl) terephthalamide	-74.20	-8.72	-7.74	-9.16	-17.49	-17.35	-13.01
C22N2H20O4	N,N'-Bis(p-methoxyphenyl) terephthalamide	-76.60	-6.23	-6.23	-8.25	-15.97	-15.97	-11.66
CN3H3O4	Methyldinitramine	10.30	1.17	0.15	-3.54	-4.40	-4.40	14.00
C6N2H12O5	SER-SER	-211.60	-15.17	-14.29	-15.39	-19.55	-19.27	-20.56
C8N2H16O5	THR-THR	-230.20	-11.90	-5.63	-12.60	-19.49	-18.47	-14.83
CN3HO6	Trinitromethane	-3.20	11.02	10.83	12.52	10.90	10.88	9.60
C2N3H3O6	1,1,1-Trinitroethane	-12.40	11.59	16.93	14.24	12.02	12.01	6.44
C7N3H5O6	2,4,6-Trinitrotoluene	12.90	-2.13	-1.94	-3.87	-7.14	-7.14	-0.29
C9NH9O7	2-(Diacetoxymethyl)-5-nitrofuran	-184.40	0.78	8.99	2.82	-0.97	-1.63	3.41
C8N2H11O7	ASP-ASP	-269.00	-14.13	-14.32	-10.98	-17.72	-18.14	-14.99
C7N3H5O7	2,4,6-Trinitroanisole	-5.80	-10.06	-11.84	-12.47	-16.16	-16.16	-6.71
C8N3H7O7	2,4,6-Trinitrophenetole	-20.10	-4.62	-4.66	-6.87	-11.34	-11.34	0.90
C3N3H5O9	Glycerol trinitrate	-64.70	-17.71	-35.45	-34.69	-37.84	-37.87	-5.31
C5N4H8O12	Pentaerythritol tetranitrate	-92.50	-17.07	-39.94	-39.08	-42.56	-45.01	0.43
C4N7H5O12	Bis(2,2,2-trinitroethyl)-amine	11.30	12.82	14.06	18.39	11.73	10.50	1.30