Errors in Heat of Formation

Date: Mon Jul 10 12:42:48 2023 Errors in Heat of Formation

Errors in Calculated Heats of Interaction for the Repulsive Interactions Set (Kcal/mol) for Repulsive interactions set

Empirical	Name	Expt.	PM6-ORG	PM6-D3H4X	PM6-D3H4	PM6	PM7
H4	rep739sys001g03pt100ab	2.83	-1.33	0.82	0.82	-2.64	-1.71
C2H4	rep739sys001g05pt100ab	2.75	-1.65	0.27	0.27	-3.24	-2.29
C4H4	rep739sys001g06pt100ab	2.84	-1.69	-0.69	-0.69	-2.83	-2.29
H3F	rep739sys001g08pt100ab	3.55	-3.42	2.67	2.67	-4.65	-3.29
C2H3F	rep739sys001g09pt100ab	3.08	-2.37	-1.49	-1.49	-2.42	-2.28
H2F2	rep739sys001g10pt100ab	2.84	-1.97	-1.83	-1.83	-1.78	-1.67
CH6	rep739sys001g12pt100ab	2.85	-1.60	0.28	0.28	-3.28	-2.30
C3H6	rep739sys001g13pt100ab	2.94	-1.49	0.65	0.65	-3.47	-2.55
CH5F	rep739sys001g14pt100ab	4.03	-0.12	7.48	7.48	-3.73	-2.21
C2H8	rep739sys001g15pt100ab	2.86	-1.66	0.04	0.04	-3.58	-2.75
C6H8	rep739sys002g02pt100ab	2.33	0.31	-0.90	-0.90	-0.36	-0.77
C2H6	rep739sys002g04pt100ab	2.42	-0.76	-1.29	-1.29	-1.12	-1.35
C2H4	rep739sys002g06pt100ab	2.31	0.02	-0.92	-0.92	-0.79	-1.01
C8H8	rep739sys002g07pt100ab	2.71	2.05	0.43	0.43	1.19	0.54
C4H6	rep739sys002g08pt100ab	2.55	0.48	-0.16	-0.16	-0.03	-0.19
C4H4	rep739sys002g09pt100ab	2.48	1.69	0.53	0.53	0.64	0.59
C6H7F	rep739sys002g10pt100ab	3.27	4.19	8.32	8.32	8.12	8.54
C2H5F	rep739sys002g11pt100ab	3.35	3.82	9.16	9.16	7.69	8.79
C2H3F	rep739sys002g12pt100ab	3.11	4.14	9.50	9.50	8.80	9.77
CH6	rep739sys002g14pt100ab	1.91	0.42	1.28	1.28	0.33	0.38
C3H6	rep739sys002g15pt100ab	2.00	3.53	2.64	2.64	0.74	1.36
CH5F	rep739sys002g16pt100ab	2.07	6.38	10.27	10.27	4.38	6.91
C7H10	rep739sys002g17pt100ab	2.51	-0.30	-1.78	-1.78	-0.73	-2.00
C3H8	rep739sys002g18pt100ab	2.40	-1.24	-1.93	-1.93	-1.50	-2.14
C3H6	rep739sys002g19pt100ab	2.31	-0.45	-1.51	-1.51	-1.18	-1.70
C2H8	rep739sys002g20pt100ab	1.93	0.09	0.45	0.45	-0.35	-0.43
C12H12	rep739sys003g01pt100ab	2.38	-3.53	-3.15	-3.15	-0.26	-3.82
C8H10	rep739sys003g02pt100ab	2.53	-3.72	-3.39	-3.39	-1.68	-3.45
C4H8	rep739sys003g03pt100ab	2.39	-3.29	-2.92	-2.92	-1.83	-2.60
C8H8	rep739sys003g04pt100ab	2.25	-2.62	-2.36	-2.36	-1.08	-2.52
C4H6	rep739sys003g05pt100ab	2.23	-2.78	-2.42	-2.42	-1.66	-2.26
C4H4	rep739sys003g06pt100ab	2.12	-2.48	-2.02	-2.02	-1.51	-1.98
C7H10	rep739sys003g07pt100ab	1.97	-2.16	-2.08	-2.08	-0.79	-2.03
C3H8	rep739sys003g08pt100ab	1.91	-2.58	-2.02	-2.02	-1.31	-1.77
C3H6	rep739sys003g09pt100ab	1.85	-2.03	-1.61	-1.61	-1.14	-1.51
C2H8	rep739sys003g10pt100ab	1.67	-2.42	-0.26	-0.26	-0.42	-0.69
NH5	rep739sys004g02pt100ab	2.78	0.80	0.37	0.37	0.39	0.40
C2NH5	rep739sys004g03pt100ab	2.67	1.44	2.21	2.21	1.95	3.34
CNH3	rep739sys004g05pt100ab	2.21	1.23	0.29	0.29	0.43	0.29
C3NH3	rep739sys004g06pt100ab	2.32	3.88	2.27	2.27	2.50	3.28
NH4F	rep739sys004g07pt100ab	2.05	-3.36	17.28	17.28	14.16	15.62
CNH2F	rep739sys004g08pt100ab	2.33	0.59	12.82	12.82	12.93	13.10
CNH7	rep739sys004g09pt100ab	2.49	0.34	-1.52	-1.52	-1.27	-1.52
C2NH5	rep739sys004g10pt100ab	2.14	1.17	-0.77	-0.77	-0.47	-0.80
CNH7	rep739sys004g12pt100ab	2.98	1.49	0.91	0.91	1.07	1.14
C3NH7	rep739sys004g13pt100ab	2.84	2.82	3.10	3.10	3.11	4.60
CNH6F	rep739sys004g14pt100ab	2.48	-0.26	19.40	19.40	17.04	18.30
C2NH9	rep739sys004g15pt100ab	2.55	0.84	-1.45	-1.45	-0.94	-1.32
CNH5O2	rep739sys004g17pt100ab	1.65	1.46	0.20	0.20	0.58	0.80
C3NH5O2	rep739sys004g18pt100ab	1.98	2.63	1.17	1.17	1.78	1.09
CNH4O2F	rep739sys004g19pt100ab	2.38	1.24	1.53	1.53	1.95	0.79
C2NH7O2	rep739sys004g20pt100ab	1.68	2.65	0.65	0.65	1.41	1.10
C5NH7	rep739sys004g22pt100ab	2.97	2.11	1.08	1.08	1.43	1.40
C7NH7	rep739sys004g23pt100ab	3.04	4.35	3.83	3.83	4.42	5.87
C5NH6F	rep739sys004g24pt100ab	3.21	2.91	19.26	19.26	19.54	19.74
C6NH9	rep739sys004g25pt100ab	2.61	1.68	-1.01	-1.01	-0.31	-0.83
C6NH9	rep739sys005g01pt100ab	2.40	-1.68	-2.07	-2.07	-0.90	-1.95
C2NH7	rep739sys005g02pt100ab	2.38	-2.21	-2.07	-2.07	-1.46	-1.96
C2NH5	rep739sys005g03pt100ab	2.30	-1.90	-2.00	-2.00	-1.52	-1.89
C7NH7	rep739sys005g04pt100ab	2.21	-0.48	-1.34	-1.34	-0.47	-1.56
C3NH5	rep739sys005g05pt100ab	2.16	-1.32	-1.66	-1.66	-1.19	-1.68
C3NH3	rep739sys005g06pt100ab	2.12	-0.92	-1.53	-1.53	-1.19	-1.58
CNH7	rep739sys005g07pt100ab	1.97	-1.47	-1.37	-1.37	-0.86	-1.16
C2NH5	rep739sys005g08pt100ab	1.86	-0.61	-0.61	-0.61	-0.32	-0.71
C7NH11	rep739sys005g09pt100ab	2.55	-1.93	-2.55	-2.55	-0.88	-2.54
C3NH9	rep739sys005g10pt100ab	2.48	-2.44	-2.41	-2.41	-1.52	-2.34
C3NH7	rep739sys005g11pt100ab	2.42	-2.11	-2.31	-2.31	-1.58	-2.23
C2NH9	rep739sys005g12pt100ab	1.99	-1.70	-1.43	-1.43	-0.63	-1.19
C7NH9O2	rep739sys005g13pt100ab	1.33	0.55	-1.25	-1.25	0.93	-0.83
C3NH7O2	rep739sys005g14pt100ab	1.17	0.35	-0.96	-0.96	0.30	-0.02
C3NH5O2	rep739sys005g15pt100ab	1.42	0.34	-0.67	-0.67	0.15	-0.25
C2NH7O2	rep739sys005g16pt100ab	0.86	0.75	0.08	0.08	0.67	0.94
C11NH11	rep739sys005g17pt100ab	2.67	-1.18	-2.07	-2.07	-0.03	-2.76
C7NH9	rep739sys005g18pt100ab	2.57	-1.96	-2.40	-2.40	-1.33	-2.59
C7NH7	rep739sys005g19pt100ab	2.42	-1.27	-2.16	-2.16	-1.35	-2.36
C6NH9	rep739sys005g20pt100ab	2.08	-1.45	-1.17	-1.17	-0.34	-1.22
N2H6	rep739sys006g01pt100ab	2.24	-0.69	0.45	0.45	0.61	0.73
CN2H4	rep739sys006g02pt100ab	2.27	-0.68	0.28	0.28	0.49	0.68
C2N2H2	rep739sys006g03pt100ab	2.26	-0.75	0.18	0.18	0.37	0.65
CN2H8	rep739sys006g04pt100ab	2.36	-0.77	0.51	0.51	0.78	0.70
C2N2H6	rep739sys006g05pt100ab	2.34	-0.76	0.35	0.35	0.67	0.70
C2N2H10	rep739sys006g06pt100ab	2.48	-0.89	0.60	0.60	1.03	0.67
CN2H6O2	rep739sys006g07pt100ab	0.93	-1.27	-2.77	-2.77	-1.83	-1.23
C2N2H4O2	rep739sys006g08pt100ab	0.84	0.97	0.24	0.24	0.80	0.30
C2N2H8O2	rep739sys006g09pt100ab	0.78	0.25	-2.04	-2.04	-0.71	-0.58
C5N2H8	rep739sys006g10pt100ab	2.37	-0.80	0.27	0.27	0.60	0.27
C6N2H6	rep739sys006g11pt100ab	2.33	-0.74	0.16	0.16	0.52	0.53
C6N2H10	rep739sys006g12pt100ab	2.48	-0.94	0.28	0.28	0.83	0.17
C6N2H8O2	rep739sys006g13pt100ab	0.91	1.75	-0.84	-0.84	0.66	-0.49
C10N2H10	rep739sys006g14pt100ab	2.40	-0.91	0.07	0.07	0.73	-0.29
C3H8O	rep739sys007g02pt100ab	2.04	1.44	-1.72	-1.72	-1.47	-0.24
C5H8O	rep739sys007g03pt100ab	2.28	3.41	0.21	0.21	0.61	1.75
C4H6O	rep739sys007g05pt100ab	2.26	0.62	-2.43	-2.43	-2.05	-1.04
C6H6O	rep739sys007g06pt100ab	2.23	2.74	-0.67	-0.67	-0.10	1.11
C3H7OF	rep739sys007g07pt100ab	2.15	1.22	7.79	7.79	8.08	8.68
C4H5OF	rep739sys007g08pt100ab	1.87	2.90	7.97	7.97	8.36	10.00
C4H10O	rep739sys007g09pt100ab	1.95	0.75	-2.33	-2.33	-1.90	-1.06
C5H8O	rep739sys007g10pt100ab	2.17	0.02	-2.86	-2.86	-2.22	-1.65
CH6O	rep739sys007g12pt100ab	2.44	0.73	-2.23	-2.23	-2.02	-0.66
C3H6O	rep739sys007g13pt100ab	2.33	2.68	0.02	0.02	0.25	1.40
CH5OF	rep739sys007g14pt100ab	1.89	2.30	9.85	9.85	9.30	10.76
C2H8O	rep739sys007g15pt100ab	2.21	0.04	-2.90	-2.90	-2.47	-1.49
H4O	rep739sys007g17pt100ab	2.38	0.31	-2.16	-2.16	-2.09	-0.77
C2H4O	rep739sys007g18pt100ab	2.32	1.73	-0.42	-0.42	-0.46	0.75
H3OF	rep739sys007g19pt100ab	1.80	0.74	8.24	8.24	7.10	8.52
CH6O	rep739sys007g20pt100ab	2.22	-0.24	-2.79	-2.79	-2.56	-1.52
C9H12O	rep739sys008g01pt100ab	2.04	-2.10	-1.43	-1.43	-0.15	-2.68
C5H10O	rep739sys008g02pt100ab	2.03	-2.27	-1.62	-1.62	-0.94	-2.03
C5H8O	rep739sys008g03pt100ab	1.98	-1.98	-1.49	-1.49	-0.99	-2.03
C10H10O	rep739sys008g04pt100ab	2.10	-2.62	-2.60	-2.60	-0.63	-4.28
C6H8O	rep739sys008g05pt100ab	2.23	-2.73	-2.54	-2.54	-1.47	-3.08
C6H6O	rep739sys008g06pt100ab	2.16	-2.17	-2.23	-2.23	-1.42	-2.98
C4H10O	rep739sys008g07pt100ab	1.54	-0.45	-1.43	-1.43	-0.93	-1.49
C5H8O	rep739sys008g08pt100ab	1.70	-1.09	-2.15	-2.15	-1.29	-2.07
C7H10O	rep739sys008g09pt100ab	2.29	-2.86	-2.31	-2.31	-0.99	-2.88
C3H8O	rep739sys008g10pt100ab	2.23	-2.77	-2.18	-2.18	-1.42	-2.24
C3H6O	rep739sys008g11pt100ab	2.24	-2.60	-2.03	-2.03	-1.45	-2.22
C2H8O	rep739sys008g12pt100ab	1.72	-1.27	-1.91	-1.91	-1.26	-1.66
C6H8O	rep739sys008g13pt100ab	2.12	-2.60	-1.85	-1.85	-0.89	-1.88
C2H6O	rep739sys008g14pt100ab	2.23	-2.65	-1.95	-1.95	-1.40	-1.77
C2H4O	rep739sys008g15pt100ab	2.14	-2.39	-1.79	-1.79	-1.38	-1.77
CH6O	rep739sys008g16pt100ab	1.78	-1.37	-1.75	-1.75	-1.32	-1.42
C3NH9O	rep739sys009g01pt100ab	2.25	0.22	0.42	0.42	0.65	0.68
C4NH7O	rep739sys009g02pt100ab	2.35	-1.53	-1.31	-1.31	-0.83	-1.95
C4NH7O	rep739sys009g03pt100ab	2.21	-0.16	0.31	0.31	0.55	0.53
C5NH5O	rep739sys009g04pt100ab	2.19	-1.42	-0.98	-0.98	-0.54	-1.67
CNH7O	rep739sys009g05pt100ab	2.32	-0.27	0.08	0.08	0.35	0.42
C2NH5O	rep739sys009g06pt100ab	2.28	-0.65	0.05	0.05	0.34	0.18
C4NH11O	rep739sys009g07pt100ab	2.30	0.12	0.51	0.51	0.89	0.70
C5NH9O	rep739sys009g08pt100ab	2.45	-1.86	-1.54	-1.54	-0.78	-2.34
C2NH9O	rep739sys009g09pt100ab	2.44	-0.47	0.11	0.11	0.53	0.33
C4NH9O3	rep739sys009g10pt100ab	0.55	0.47	-0.96	-0.96	0.03	-1.33
C5NH7O3	rep739sys009g11pt100ab	0.35	0.98	0.42	0.42	1.97	-0.34
C2NH7O3	rep739sys009g12pt100ab	0.49	-0.56	-1.05	-1.05	0.04	-0.83
C8NH11O	rep739sys009g13pt100ab	2.23	0.12	0.30	0.30	0.74	0.44
C9NH9O	rep739sys009g14pt100ab	2.36	-1.81	-1.47	-1.47	-0.57	-2.42
C6NH9O	rep739sys009g15pt100ab	2.39	-0.57	-0.08	-0.08	0.44	0.00
NH5O	rep739sys009g16pt100ab	2.21	-0.20	0.09	0.09	0.27	0.70
CNH3O	rep739sys009g17pt100ab	2.19	-0.51	0.02	0.02	0.22	0.45
CNH7O	rep739sys009g18pt100ab	2.33	-0.33	0.13	0.13	0.43	0.70
CNH5O3	rep739sys009g19pt100ab	0.77	-1.99	-1.37	-1.37	-0.65	-1.24
C5NH7O	rep739sys009g20pt100ab	2.32	-0.42	-0.03	-0.03	0.32	0.35
C6H12O2	rep739sys010g01pt100ab	2.18	0.46	0.61	0.61	0.86	0.43
C7H10O2	rep739sys010g02pt100ab	2.00	-0.80	-0.55	-0.55	0.00	-1.71
C8H8O2	rep739sys010g03pt100ab	2.13	-1.54	-1.44	-1.44	-0.51	-2.53
C4H10O2	rep739sys010g04pt100ab	2.20	-0.26	0.51	0.51	0.81	0.31
C5H8O2	rep739sys010g05pt100ab	2.15	-1.28	-1.00	-1.00	-0.37	-1.98
C2H8O2	rep739sys010g06pt100ab	2.32	-0.84	0.10	0.10	0.43	-0.02
C3H8O2	rep739sys010g07pt100ab	2.15	0.03	0.36	0.36	0.56	0.56
C4H6O2	rep739sys010g08pt100ab	2.19	-1.36	-0.84	-0.84	-0.41	-1.61
CH6O2	rep739sys010g09pt100ab	2.23	-0.52	0.05	0.05	0.28	0.34
H4O2	rep739sys010g10pt100ab	2.13	-0.27	0.00	0.00	0.16	0.62
C2PH7	rep739sys011g02pt100ab	2.79	1.60	1.12	1.12	1.28	6.07
C4PH7	rep739sys011g03pt100ab	3.06	2.02	2.75	2.75	3.14	8.40
C2PH6F	rep739sys011g04pt100ab	4.01	3.15	11.84	11.84	12.13	15.55
C3PH9	rep739sys011g05pt100ab	2.81	0.52	-0.14	-0.14	0.27	3.97
PH5	rep739sys011g07pt100ab	2.68	1.64	1.31	1.31	1.41	6.05
C2PH5	rep739sys011g08pt100ab	2.90	1.83	2.25	2.25	2.52	8.24
PH4F	rep739sys011g09pt100ab	3.88	1.49	11.34	11.34	11.49	17.29
CPH7	rep739sys011g10pt100ab	2.62	0.56	-0.07	-0.07	0.23	3.85
C3PH11	rep739sys011g12pt100ab	3.06	1.60	0.95	0.95	1.22	6.97
C5PH11	rep739sys011g13pt100ab	3.38	1.79	2.64	2.64	3.28	9.79
C3PH10F	rep739sys011g14pt100ab	5.14	0.16	10.25	10.25	10.78	15.47
C4PH13	rep739sys011g15pt100ab	2.94	0.19	-0.77	-0.77	-0.19	3.88
C8PH11	rep739sys012g01pt100ab	2.96	-3.54	-4.27	-4.27	-2.98	-4.72
C4PH9	rep739sys012g02pt100ab	2.65	-2.84	-3.33	-3.33	-2.76	-3.11
C4PH7	rep739sys012g03pt100ab	2.58	-2.82	-3.11	-3.11	-2.69	-3.09
C3PH9	rep739sys012g04pt100ab	2.34	0.82	0.07	0.07	0.41	3.83
C6PH9	rep739sys012g05pt100ab	2.72	-3.05	-3.52	-3.52	-2.65	-5.14
C2PH7	rep739sys012g06pt100ab	2.53	-2.71	-2.99	-2.99	-2.58	-3.37
C2PH5	rep739sys012g07pt100ab	2.42	-2.54	-2.71	-2.71	-2.44	-3.13
CPH7	rep739sys012g08pt100ab	2.17	0.79	0.28	0.28	0.50	3.25
C9PH15	rep739sys012g09pt100ab	3.12	-3.99	-4.81	-4.81	-2.95	-4.84
C5PH13	rep739sys012g10pt100ab	2.69	-3.23	-3.67	-3.67	-2.90	-3.80
C5PH11	rep739sys012g11pt100ab	2.59	-3.02	-3.35	-3.35	-2.77	-3.53
C4PH13	rep739sys012g12pt100ab	2.36	0.14	-0.73	-0.73	-0.20	3.02
C2PNH8	rep739sys013g01pt100ab	2.54	-1.23	-1.42	-1.42	-1.09	0.58
C3PNH6	rep739sys013g02pt100ab	2.37	-0.89	-1.24	-1.24	-1.01	0.35
C3PNH10	rep739sys013g03pt100ab	2.71	-1.43	-1.95	-1.95	-1.36	-0.07
PNH6	rep739sys013g04pt100ab	2.45	-0.71	-0.34	-0.34	-0.08	-0.75
CPNH4	rep739sys013g05pt100ab	2.30	-0.45	-0.34	-0.34	-0.17	-0.90
CPNH8	rep739sys013g06pt100ab	2.60	-0.87	-0.71	-0.71	-0.26	-1.46
CPNH6O2	rep739sys013g07pt100ab	1.43	-0.40	-2.33	-2.33	-1.91	-2.00
C7PNH10	rep739sys013g08pt100ab	2.81	-1.50	-2.10	-2.10	-1.42	-0.49
C5PNH8	rep739sys013g09pt100ab	2.62	-0.96	-0.93	-0.93	-0.41	-1.87
C3PNH12	rep739sys013g10pt100ab	2.46	-1.14	-0.85	-0.85	-0.51	0.53
C4PNH10	rep739sys013g11pt100ab	2.43	-0.85	-0.97	-0.97	-0.68	0.42
C4PNH14	rep739sys013g12pt100ab	2.64	-1.31	-1.26	-1.26	-0.67	-0.05
C4PNH12O2	rep739sys013g13pt100ab	1.59	-0.78	-2.97	-2.97	-1.70	-1.53
C8PNH14	rep739sys013g14pt100ab	2.64	-1.38	-1.48	-1.48	-0.78	-0.17
C3PNH8O2	rep739sys013g15pt100ab	1.61	-0.45	-1.93	-1.93	-1.17	-1.51
C5PH11O	rep739sys014g01pt100ab	2.33	0.21	-0.54	-0.54	-0.15	0.17
C6PH9O	rep739sys014g02pt100ab	2.57	-1.65	-2.27	-2.27	-1.61	-3.99
C3PH9O	rep739sys014g03pt100ab	2.57	-0.51	-1.24	-1.24	-0.78	-0.59
C3PH9O	rep739sys014g04pt100ab	2.25	0.88	0.45	0.45	0.75	-0.98
C4PH7O	rep739sys014g05pt100ab	2.38	-1.25	-1.86	-1.86	-1.35	-4.02
CPH7O	rep739sys014g06pt100ab	2.45	0.14	-0.29	-0.29	0.06	-1.40
C6PH15O	rep739sys014g07pt100ab	2.36	0.53	-0.55	-0.55	-0.13	0.31
C7PH13O	rep739sys014g08pt100ab	2.65	-1.55	-2.58	-2.58	-1.79	-4.09
C4PH13O	rep739sys014g09pt100ab	2.60	-0.21	-1.16	-1.16	-0.67	-0.64
C2PH7O	rep739sys014g10pt100ab	2.50	-0.39	-0.99	-0.99	-0.74	0.39
PH5O	rep739sys014g11pt100ab	2.40	0.22	-0.14	-0.14	0.06	-0.48
C3PH11O	rep739sys014g12pt100ab	2.49	-0.20	-0.97	-0.97	-0.67	0.19
C4P2H10	rep739sys015g01pt100ab	2.83	0.93	-1.09	-1.09	-0.67	5.86
C2P2H8	rep739sys015g02pt100ab	2.67	1.14	-0.69	-0.69	-0.41	3.54
P2H6	rep739sys015g03pt100ab	2.58	1.41	-0.21	-0.21	-0.02	1.80
C5P2H14	rep739sys015g04pt100ab	2.85	-0.41	-1.80	-1.80	-1.26	2.98
C3P2H12	rep739sys015g05pt100ab	2.67	-0.01	-1.11	-1.11	-0.73	0.54
C6P2H18	rep739sys015g06pt100ab	2.79	-1.83	-2.15	-2.15	-1.54	0.21
H4S	rep739sys016g02pt100ab	2.44	2.31	-0.13	-0.13	-0.03	1.57
C2H4S	rep739sys016g03pt100ab	2.67	1.40	-0.10	-0.10	0.12	1.80
H3SF	rep739sys016g04pt100ab	3.23	-2.03	1.27	1.27	1.38	6.08
CH6S	rep739sys016g05pt100ab	2.54	1.07	-0.91	-0.91	-0.60	0.68
CH6S	rep739sys016g07pt100ab	2.54	2.45	-0.08	-0.08	0.07	1.66
C3H6S	rep739sys016g08pt100ab	2.66	1.71	0.28	0.28	0.59	2.35
CH5SF	rep739sys016g09pt100ab	3.60	-1.23	2.06	2.06	2.26	7.74
C2H8S	rep739sys016g10pt100ab	2.51	1.14	-0.86	-0.86	-0.48	0.69
C3H8S	rep739sys016g12pt100ab	2.41	2.62	0.01	0.01	0.12	1.83
C5H8S	rep739sys016g13pt100ab	2.67	1.87	0.58	0.58	0.84	2.57
C3H7SF	rep739sys016g14pt100ab	3.54	-0.01	1.93	1.93	2.07	6.39
C4H10S	rep739sys016g15pt100ab	2.46	1.42	-0.38	-0.38	-0.02	1.32
C4H6S	rep739sys016g17pt100ab	2.40	2.22	-0.32	-0.32	-0.13	1.23
C6H6S	rep739sys016g18pt100ab	2.74	1.60	0.02	0.02	0.42	2.03
C4H5SF	rep739sys016g19pt100ab	3.62	-1.44	1.67	1.67	1.95	6.84
C5H8S	rep739sys016g20pt100ab	2.51	1.09	-0.98	-0.98	-0.53	0.52
C6H8S	rep739sys017g01pt100ab	2.60	-2.42	-2.94	-2.94	-2.02	-2.58
C2H6S	rep739sys017g02pt100ab	2.35	-1.89	-2.32	-2.32	-1.86	-1.88
C2H4S	rep739sys017g03pt100ab	2.27	-1.99	-2.07	-2.07	-1.79	-1.92
CH6S	rep739sys017g04pt100ab	1.91	2.48	-0.62	-0.62	-0.42	1.11
C7H10S	rep739sys017g05pt100ab	2.53	-2.67	-2.84	-2.84	-1.76	-2.74
C3H8S	rep739sys017g06pt100ab	2.35	-2.09	-2.35	-2.35	-1.79	-2.10
C3H6S	rep739sys017g07pt100ab	2.34	-2.24	-2.15	-2.15	-1.78	-2.16
C2H8S	rep739sys017g08pt100ab	1.91	2.29	-0.70	-0.70	-0.39	0.89
C9H12S	rep739sys017g09pt100ab	2.23	-2.10	-3.14	-3.14	-2.08	-2.57
C5H10S	rep739sys017g10pt100ab	2.23	-1.45	-2.69	-2.69	-2.19	-1.89
C5H8S	rep739sys017g11pt100ab	2.17	-1.69	-2.48	-2.48	-2.16	-1.98
C4H10S	rep739sys017g12pt100ab	1.68	3.81	-0.75	-0.75	-0.50	1.47
C10H10S	rep739sys017g13pt100ab	2.55	-2.01	-3.06	-3.06	-1.58	-2.95
C6H8S	rep739sys017g14pt100ab	2.36	-2.00	-2.46	-2.46	-1.76	-2.34
C6H6S	rep739sys017g15pt100ab	2.27	-1.87	-2.22	-2.22	-1.73	-2.19
C5H8S	rep739sys017g16pt100ab	1.96	2.42	-0.74	-0.74	-0.33	0.86
NH5S	rep739sys018g01pt100ab	2.50	1.53	-0.88	-0.88	-0.54	-0.31
CNH3S	rep739sys018g02pt100ab	2.19	1.52	-0.82	-0.82	-0.62	-0.41
CNH7S	rep739sys018g03pt100ab	2.39	1.91	-0.61	-0.61	-0.24	-0.31
C2NH5S	rep739sys018g04pt100ab	2.22	1.79	-0.67	-0.67	-0.43	-0.35
CNH7S	rep739sys018g05pt100ab	2.63	1.07	-1.17	-1.17	-0.61	-0.45
C2NH9S	rep739sys018g06pt100ab	2.67	1.26	-1.04	-1.04	-0.41	-0.53
CNH5SO2	rep739sys018g07pt100ab	1.44	2.07	-2.61	-2.61	-2.24	0.54
C2NH7SO2	rep739sys018g08pt100ab	1.22	2.25	-2.74	-2.74	-2.23	0.85
C5NH7S	rep739sys018g09pt100ab	2.71	0.43	-1.76	-1.76	-1.16	-1.07
C6NH9S	rep739sys018g10pt100ab	2.51	0.95	-1.41	-1.41	-0.71	-0.90
C3NH9S	rep739sys018g11pt100ab	2.28	1.12	-1.69	-1.69	-1.31	-0.68
C4NH7S	rep739sys018g12pt100ab	2.08	1.09	-1.24	-1.24	-0.99	-0.46
C4NH11S	rep739sys018g13pt100ab	2.38	0.44	-2.40	-2.40	-1.81	-0.97
C4NH9SO2	rep739sys018g14pt100ab	1.21	2.45	-2.34	-2.34	-1.90	0.97
C8NH11S	rep739sys018g15pt100ab	2.43	-0.32	-2.78	-2.78	-2.09	-1.46
C4NH7S	rep739sys018g16pt100ab	2.42	0.81	-1.99	-1.99	-1.52	-2.02
C5NH5S	rep739sys018g17pt100ab	2.13	1.05	-1.68	-1.68	-1.37	-1.25
C5NH9S	rep739sys018g18pt100ab	2.48	0.43	-2.31	-2.31	-1.55	-2.13
C5NH7SO2	rep739sys018g19pt100ab	1.27	2.39	-2.16	-2.16	-1.39	1.12
C9NH9S	rep739sys018g20pt100ab	2.51	0.02	-2.61	-2.61	-1.76	-2.45
C3H8SO	rep739sys019g01pt100ab	2.06	-0.69	-1.68	-1.68	-1.34	0.30
C4H6SO	rep739sys019g02pt100ab	2.15	-2.22	-3.67	-3.67	-3.11	-1.56
C4H10SO	rep739sys019g03pt100ab	2.04	-0.50	-1.12	-1.12	-0.75	0.25
C5H8SO	rep739sys019g04pt100ab	2.21	-2.23	-3.60	-3.60	-2.94	-1.65
CH6SO	rep739sys019g05pt100ab	2.18	-1.19	-1.87	-1.87	-1.47	0.02
C2H8SO	rep739sys019g06pt100ab	2.26	-1.11	-1.53	-1.53	-1.09	-0.15
C6H12SO	rep739sys019g07pt100ab	1.84	-0.77	-2.00	-2.00	-1.59	0.54
C7H10SO	rep739sys019g08pt100ab	2.03	-2.25	-4.32	-4.32	-3.68	-1.02
C4H10SO	rep739sys019g09pt100ab	1.93	-1.20	-2.53	-2.53	-2.07	0.31
C7H10SO	rep739sys019g10pt100ab	2.07	-1.69	-2.80	-2.80	-2.31	-0.82
C8H8SO	rep739sys019g11pt100ab	2.21	-2.49	-3.75	-3.75	-2.98	-1.78
C5H8SO	rep739sys019g12pt100ab	2.31	-2.19	-3.23	-3.23	-2.66	-1.12
H4SO	rep739sys019g13pt100ab	2.11	-0.95	-1.51	-1.51	-1.28	0.32
CH6SO	rep739sys019g14pt100ab	2.17	-0.85	-1.17	-1.17	-0.91	0.10
C3H8SO	rep739sys019g15pt100ab	1.98	-1.01	-2.09	-2.09	-1.82	0.41
C4H6SO	rep739sys019g16pt100ab	2.19	-1.93	-2.64	-2.64	-2.30	-0.96
C2PH7S	rep739sys020g01pt100ab	2.69	-0.89	0.35	0.35	0.66	-0.11
C3PH9S	rep739sys020g02pt100ab	2.73	-0.93	0.15	0.15	0.56	-0.10
PH5S	rep739sys020g03pt100ab	2.49	-0.45	1.01	1.01	1.21	-0.60
CPH7S	rep739sys020g04pt100ab	2.51	-0.43	0.92	0.92	1.19	-0.72
C5PH11S	rep739sys020g05pt100ab	2.69	0.19	1.22	1.22	1.66	1.06
C3PH9S	rep739sys020g06pt100ab	2.41	0.62	1.99	1.99	2.29	0.65
C6PH9S	rep739sys020g07pt100ab	2.60	-1.70	-0.11	-0.11	0.42	-0.46
C4PH7S	rep739sys020g08pt100ab	2.41	-1.55	0.17	0.17	0.52	-0.89
C3PH11S	rep739sys020g09pt100ab	2.83	-0.91	0.05	0.05	0.53	-0.32
C4PH13S	rep739sys020g10pt100ab	2.84	-0.98	-0.22	-0.22	0.35	-0.42
C6PH15S	rep739sys020g11pt100ab	2.70	-0.03	0.64	0.64	1.31	0.66
C7PH13S	rep739sys020g12pt100ab	2.68	-2.11	-0.80	-0.80	-0.09	-0.87
H4S2	rep739sys021g01pt100ab	2.26	0.75	-0.16	-0.16	0.01	-0.98
CH6S2	rep739sys021g02pt100ab	2.31	0.71	-0.08	-0.08	0.16	-0.97
C2H8S2	rep739sys021g03pt100ab	2.35	0.61	-0.01	-0.01	0.31	-0.92
C3H8S2	rep739sys021g04pt100ab	2.10	1.54	-0.24	-0.24	0.00	-0.76
C4H10S2	rep739sys021g05pt100ab	2.10	1.51	-0.07	-0.07	0.26	-0.69
C6H12S2	rep739sys021g06pt100ab	2.23	2.34	-0.23	-0.23	0.09	-0.33
C4H6S2	rep739sys021g07pt100ab	2.33	0.88	-0.59	-0.59	-0.23	-1.38
C5H8S2	rep739sys021g08pt100ab	2.36	0.95	-0.59	-0.59	-0.11	-1.42
C7H10S2	rep739sys021g09pt100ab	2.35	1.66	-1.02	-1.02	-0.54	-1.23
C8H8S2	rep739sys021g10pt100ab	2.28	1.08	-0.78	-0.78	-0.17	-1.94
CNH2F	rep739sys022g02pt100ab	2.07	-1.10	0.76	0.76	1.02	2.11
C3NH2F	rep739sys022g03pt100ab	2.29	-1.40	1.00	1.00	1.35	2.17
CNHF2	rep739sys022g04pt100ab	2.62	-1.44	1.18	1.18	1.46	2.34
C2NH4F	rep739sys022g05pt100ab	2.10	-1.28	0.96	0.96	1.42	2.42
CH5F	rep739sys022g07pt100ab	1.97	-0.26	3.18	3.18	2.91	4.95
C3H5F	rep739sys022g08pt100ab	1.84	1.98	6.36	6.36	5.98	9.86
CH4F2	rep739sys022g09pt100ab	1.22	2.75	17.23	17.23	16.15	23.72
C2H7F	rep739sys022g10pt100ab	1.88	-0.83	2.27	2.27	2.28	4.00
C7NH6F	rep739sys023g01pt100ab	1.83	-1.41	-0.65	-0.65	0.41	-1.84
C3NH4F	rep739sys023g02pt100ab	1.99	-1.86	-1.07	-1.07	-0.37	-1.63
C3NH2F	rep739sys023g03pt100ab	1.92	-1.25	-0.39	-0.39	0.02	-1.24
C2NH4F	rep739sys023g04pt100ab	1.51	-0.05	1.31	1.31	1.82	1.08
C7H9F	rep739sys023g05pt100ab	2.32	-2.66	-0.92	-0.92	-0.27	-1.89
C3H7F	rep739sys023g06pt100ab	2.08	-2.85	-1.24	-1.24	-0.73	-1.63
C3H5F	rep739sys023g07pt100ab	2.17	-2.66	-1.18	-1.18	-1.00	-1.66
C2H7F	rep739sys023g08pt100ab	1.52	-1.00	1.19	1.19	1.15	0.64
CN2H3F	rep739sys024g01pt100ab	1.88	-1.26	-2.02	-2.02	-1.44	-2.78
C2N2HF	rep739sys024g02pt100ab	1.72	0.21	-0.25	-0.25	0.07	-1.39
C2N2H5F	rep739sys024g03pt100ab	2.06	-1.40	-1.93	-1.93	-1.17	-2.87
CNH6F	rep739sys024g04pt100ab	2.26	-2.00	-0.68	-0.68	-0.19	-0.52
C2NH4F	rep739sys024g05pt100ab	2.02	-0.65	0.27	0.27	0.60	-0.02
C2NH8F	rep739sys024g06pt100ab	2.23	-1.97	-0.44	-0.44	0.19	-0.53
C2N2H3O2F	rep739sys024g07pt100ab	0.83	-0.63	2.77	2.77	3.62	0.09
C6N2H5F	rep739sys024g08pt100ab	2.19	-1.40	-1.65	-1.65	-0.76	-2.85
C6NH8F	rep739sys024g09pt100ab	2.24	-1.67	-0.52	-0.52	0.32	-0.84
C4NH6OF	rep739sys025g01pt100ab	1.08	-3.41	-4.44	-4.44	-3.88	-4.74
C5NH4OF	rep739sys025g02pt100ab	1.58	-3.79	-2.89	-2.89	-2.07	-3.72
C2NH4OF	rep739sys025g03pt100ab	1.19	-3.51	-3.93	-3.93	-3.37	-4.29
C4H9OF	rep739sys025g04pt100ab	1.72	-2.89	-1.06	-1.06	-0.52	-1.84
C5H7OF	rep739sys025g05pt100ab	1.78	-3.60	-2.08	-2.08	-1.27	-3.09
C2H7OF	rep739sys025g06pt100ab	1.94	-3.40	-1.06	-1.06	-0.62	-1.78
CNH2OF	rep739sys025g07pt100ab	1.31	-3.68	-4.06	-4.06	-3.65	-4.45
CH5OF	rep739sys025g08pt100ab	1.94	-3.26	-1.02	-1.02	-0.69	-1.40
C3PNH5F	rep739sys026g01pt100ab	2.51	-3.85	-3.80	-3.80	-3.31	-5.64
C3PH8F	rep739sys026g02pt100ab	2.43	-0.63	-0.21	-0.21	0.27	1.30
CPNH3F	rep739sys026g03pt100ab	2.25	-3.79	-3.79	-3.79	-3.52	-4.78
CPH6F	rep739sys026g04pt100ab	2.35	-0.47	0.14	0.14	0.44	0.52
C4PNH9F	rep739sys026g05pt100ab	2.91	-5.23	-5.61	-5.61	-4.83	-7.03
C4PH12F	rep739sys026g06pt100ab	2.69	-1.29	-0.99	-0.99	-0.31	0.42
CNH2SF	rep739sys027g01pt100ab	1.95	-0.75	-3.92	-3.92	-3.67	-0.66
C2NH4SF	rep739sys027g02pt100ab	1.83	-0.65	-3.93	-3.93	-3.61	-0.45
CH5SF	rep739sys027g03pt100ab	1.96	1.71	-1.16	-1.16	-0.87	2.19
C2H7SF	rep739sys027g04pt100ab	1.94	1.61	-1.12	-1.12	-0.76	2.13
C4NH6SF	rep739sys027g05pt100ab	1.74	-0.10	-3.70	-3.70	-3.41	0.23
C4H9SF	rep739sys027g06pt100ab	1.89	2.57	-1.46	-1.46	-1.11	2.92
C5NH4SF	rep739sys027g07pt100ab	2.05	-0.65	-3.28	-3.28	-2.80	-0.42
C5H7SF	rep739sys027g08pt100ab	2.00	1.37	-1.53	-1.53	-0.98	1.48
C2N2F2	rep739sys028g01pt100ab	1.49	-1.37	1.06	1.06	1.40	-0.59
C2NH3F2	rep739sys028g02pt100ab	1.10	-1.93	1.84	1.84	2.26	0.06
C2H6F2	rep739sys028g03pt100ab	0.98	-2.16	2.82	2.82	3.29	1.44
CNH2Cl	rep739sys029g02pt100ab	2.31	-1.12	-0.85	-0.85	-0.61	-0.62
C3NH2Cl	rep739sys029g03pt100ab	2.54	-1.54	-0.34	-0.34	0.00	-0.90
CNHClF	rep739sys029g04pt100ab	2.94	-2.76	0.50	0.50	0.69	1.38
C2NH4Cl	rep739sys029g05pt100ab	2.41	-1.73	-0.98	-0.98	-0.52	-1.59
CH5Cl	rep739sys029g07pt100ab	2.39	-0.77	0.06	0.06	0.27	0.27
C3H5Cl	rep739sys029g08pt100ab	2.57	-0.62	1.15	1.15	1.48	0.88
CH4ClF	rep739sys029g09pt100ab	2.78	-1.61	3.32	3.32	3.44	6.37
C2H7Cl	rep739sys029g10pt100ab	2.31	-1.76	-0.80	-0.80	-0.29	-1.34
C7NH6Cl	rep739sys030g01pt100ab	2.16	-3.17	-3.81	-3.81	-2.53	-6.63
C3NH4Cl	rep739sys030g02pt100ab	2.29	-2.99	-3.48	-3.48	-2.69	-4.79
C3NH2Cl	rep739sys030g03pt100ab	2.22	-2.62	-2.77	-2.77	-2.28	-4.14
C2NH4Cl	rep739sys030g04pt100ab	1.76	-1.37	-2.38	-2.38	-1.91	-2.33
C7H9Cl	rep739sys030g05pt100ab	2.33	-4.02	-2.85	-2.85	-1.58	-5.98
C3H7Cl	rep739sys030g06pt100ab	2.26	-3.31	-2.85	-2.85	-2.01	-4.32
C3H5Cl	rep739sys030g07pt100ab	2.22	-3.08	-2.26	-2.26	-1.72	-3.82
C2H7Cl	rep739sys030g08pt100ab	1.65	-1.91	-2.16	-2.16	-1.72	-2.32
CN2H3Cl	rep739sys031g01pt100ab	2.07	-4.25	-3.31	-3.92	-3.29	-5.76
C2N2HCl	rep739sys031g02pt100ab	1.82	-3.41	-1.56	-2.45	-2.09	-4.45
C2N2H5Cl	rep739sys031g03pt100ab	2.14	-4.50	-3.08	-3.94	-3.07	-6.37
CNH6Cl	rep739sys031g04pt100ab	2.26	-2.62	-1.22	-1.24	-0.66	-2.78
C2NH4Cl	rep739sys031g05pt100ab	2.09	-2.49	-0.90	-0.96	-0.56	-2.56
C2NH8Cl	rep739sys031g06pt100ab	2.35	-3.13	-1.42	-1.46	-0.62	-3.46
C2N2H3ClO2	rep739sys031g07pt100ab	1.33	-2.46	-0.72	-1.41	-0.58	-4.27
C2NH6ClO2	rep739sys031g08pt100ab	0.22	-2.47	-0.23	-3.41	-2.60	-3.89
C6N2H5Cl	rep739sys031g09pt100ab	2.40	-4.76	-2.14	-3.61	-2.63	-6.67
C6NH8Cl	rep739sys031g10pt100ab	2.33	-3.43	-1.70	-1.80	-0.78	-4.01
C4NH6ClO	rep739sys032g01pt100ab	1.61	-3.32	2.74	-4.28	-3.68	-4.87
C5NH4ClO	rep739sys032g02pt100ab	1.93	-3.36	-0.49	-3.96	-3.04	-4.77
C2NH4ClO	rep739sys032g03pt100ab	1.94	-3.46	0.46	-4.68	-4.02	-5.00
C4H9ClO	rep739sys032g04pt100ab	1.83	-1.02	-1.21	-1.94	-1.33	-2.28
C5H7ClO	rep739sys032g05pt100ab	2.05	-2.49	-2.30	-3.62	-2.61	-4.20
C2H7ClO	rep739sys032g06pt100ab	2.12	-1.43	-1.69	-2.23	-1.58	-2.58
CNH2ClO	rep739sys032g07pt100ab	1.80	-3.15	-0.52	-4.56	-4.10	-4.50
CH5ClO	rep739sys032g08pt100ab	2.07	-1.10	-1.58	-1.93	-1.47	-1.99
C3PNH5Cl	rep739sys033g01pt100ab	2.40	-0.05	3.19	3.19	3.75	-0.11
C3PH8Cl	rep739sys033g02pt100ab	2.54	0.32	2.58	2.58	3.13	1.60
CPNH3Cl	rep739sys033g03pt100ab	2.35	-0.29	2.30	2.30	2.63	0.26
CPH6Cl	rep739sys033g04pt100ab	2.34	0.54	2.66	2.66	2.99	0.94
C4PNH9Cl	rep739sys033g05pt100ab	2.54	-0.64	2.39	2.39	3.23	-0.82
C4PH12Cl	rep739sys033g06pt100ab	2.64	-0.38	1.35	1.35	2.12	-0.14
CNH2SCl	rep739sys034g01pt100ab	2.21	0.79	0.34	0.34	0.64	-2.88
C2NH4SCl	rep739sys034g02pt100ab	2.25	0.81	0.28	0.28	0.68	-2.91
CH5SCl	rep739sys034g03pt100ab	2.15	1.50	1.37	1.37	1.70	-1.39
C2H7SCl	rep739sys034g04pt100ab	2.14	1.41	1.38	1.38	1.81	-1.45
C4NH6SCl	rep739sys034g05pt100ab	1.92	1.50	0.33	0.33	0.70	-2.17
C4H9SCl	rep739sys034g06pt100ab	1.92	2.57	1.28	1.28	1.68	-0.90
C5NH4SCl	rep739sys034g07pt100ab	2.21	0.95	0.78	0.78	1.34	-2.66
C5H7SCl	rep739sys034g08pt100ab	2.16	1.40	1.10	1.10	1.72	-1.90
C2N2ClF	rep739sys035g01pt100ab	1.85	-3.19	-2.84	-2.84	-2.44	-3.80
C2NH3ClF	rep739sys035g02pt100ab	1.64	-3.94	-3.20	-3.20	-2.72	-4.42
C2NH3ClF	rep739sys035g03pt100ab	1.68	-3.08	-2.95	-2.95	-2.52	-3.73
C2H6ClF	rep739sys035g04pt100ab	1.50	-3.16	-2.82	-2.82	-2.33	-3.49
C2N2Cl2	rep739sys036g01pt100ab	2.22	-2.92	-1.04	-1.04	-0.61	-4.06
C2NH3Cl2	rep739sys036g02pt100ab	2.02	-3.30	-1.30	-1.30	-0.81	-4.51
C2H6Cl2	rep739sys036g03pt100ab	1.82	-3.28	-1.24	-1.24	-0.68	-4.45
CNH2Br	rep739sys037g02pt100ab	2.31	1.04	-0.41	-0.41	-0.19	0.63
C3NH2Br	rep739sys037g03pt100ab	2.54	0.57	-0.48	-0.48	-0.13	0.95
CNHBrF	rep739sys037g04pt100ab	3.00	-1.08	1.68	1.68	1.86	5.10
C2NH4Br	rep739sys037g05pt100ab	2.43	0.41	-0.97	-0.97	-0.48	0.12
CH5Br	rep739sys037g07pt100ab	2.40	1.57	0.16	0.16	0.40	1.54
C3H5Br	rep739sys037g08pt100ab	2.48	1.73	0.66	0.66	1.07	3.37
CH4BrF	rep739sys037g09pt100ab	2.68	-1.29	7.68	7.68	7.87	12.02
C2H7Br	rep739sys037g10pt100ab	2.32	0.47	-0.99	-0.99	-0.44	0.39
C7NH6Br	rep739sys038g01pt100ab	2.10	0.19	-3.47	-3.47	-2.21	-2.77
C3NH4Br	rep739sys038g02pt100ab	2.17	-0.98	-3.19	-3.19	-2.44	-2.54
C3NH2Br	rep739sys038g03pt100ab	2.08	-0.85	-2.41	-2.41	-1.92	-1.99
C2NH4Br	rep739sys038g04pt100ab	1.81	1.66	-1.44	-1.44	-1.00	-0.15
C7H9Br	rep739sys038g05pt100ab	2.31	-1.74	-3.53	-3.53	-2.21	-3.55
C3H7Br	rep739sys038g06pt100ab	2.26	-2.00	-3.16	-3.16	-2.32	-2.88
C3H5Br	rep739sys038g07pt100ab	2.16	-2.07	-2.52	-2.52	-1.95	-2.58
C2H7Br	rep739sys038g08pt100ab	1.65	0.75	-1.70	-1.70	-1.19	-0.52
CN2H3Br	rep739sys039g01pt100ab	2.11	-4.07	-0.99	-8.06	-7.45	-4.98
C2N2HBr	rep739sys039g02pt100ab	1.80	-3.69	0.41	-7.31	-6.94	-4.01
C2N2H5Br	rep739sys039g03pt100ab	2.21	-4.20	-0.72	-8.77	-7.93	-5.26
CNH6Br	rep739sys039g04pt100ab	2.26	-2.02	-0.53	-3.01	-2.46	-2.21
C2NH4Br	rep739sys039g05pt100ab	2.05	-2.03	-0.07	-3.45	-3.06	-2.13
C2NH8Br	rep739sys039g06pt100ab	2.40	-2.41	-0.72	-4.14	-3.31	-2.79
C2N2H3BrO2	rep739sys039g07pt100ab	1.34	-1.73	0.70	-6.16	-5.36	-2.17
C2NH6BrO2	rep739sys039g08pt100ab	0.17	-2.51	1.53	-9.54	-8.69	-2.18
C6N2H5Br	rep739sys039g09pt100ab	2.37	-4.87	0.00	-9.58	-8.61	-5.85
C6NH8Br	rep739sys039g10pt100ab	2.34	-2.82	-0.84	-5.31	-4.30	-3.47
C4NH6BrO	rep739sys040g01pt100ab	1.67	-3.68	0.43	-2.30	-1.67	-3.66
C5NH4BrO	rep739sys040g02pt100ab	1.93	-3.43	-0.88	-2.89	-1.98	-3.47
C2NH4BrO	rep739sys040g03pt100ab	1.89	-3.55	-0.51	-2.82	-2.17	-3.41
C4H9BrO	rep739sys040g04pt100ab	1.85	-1.31	-0.79	-1.78	-1.19	-1.71
C5H7BrO	rep739sys040g05pt100ab	2.06	-2.62	-2.03	-3.37	-2.39	-3.30
C2H7BrO	rep739sys040g06pt100ab	2.16	-1.67	-1.37	-2.26	-1.63	-1.83
CNH2BrO	rep739sys040g07pt100ab	1.76	-3.40	-0.67	-2.72	-2.26	-3.11
CH5BrO	rep739sys040g08pt100ab	2.08	-1.44	-1.24	-1.95	-1.54	-1.35
C3PNH5Br	rep739sys041g01pt100ab	2.36	-0.51	3.45	3.45	4.02	-2.13
C3PH8Br	rep739sys041g02pt100ab	2.45	-0.60	1.97	1.97	2.55	-1.64
CPNH3Br	rep739sys041g03pt100ab	2.35	-0.83	2.65	2.65	3.00	-2.20
CPH6Br	rep739sys041g04pt100ab	2.29	-0.36	2.01	2.01	2.37	-2.35
C4PNH9Br	rep739sys041g05pt100ab	2.52	-0.80	2.96	2.96	3.83	-2.27
C4PH12Br	rep739sys041g06pt100ab	2.62	-1.03	0.92	0.92	1.73	-2.62
CNH2SBr	rep739sys042g01pt100ab	2.06	-3.57	1.55	1.55	1.87	-2.57
C2NH4SBr	rep739sys042g02pt100ab	2.09	-3.64	1.64	1.64	2.06	-2.50
CH5SBr	rep739sys042g03pt100ab	2.12	-2.65	1.75	1.75	2.13	-1.76
C2H7SBr	rep739sys042g04pt100ab	2.13	-2.65	1.78	1.78	2.25	-1.75
C4NH6SBr	rep739sys042g05pt100ab	1.82	-4.02	1.49	1.49	1.88	-2.00
C4H9SBr	rep739sys042g06pt100ab	1.90	-3.11	1.68	1.68	2.13	-1.41
C5NH4SBr	rep739sys042g07pt100ab	2.12	-3.27	1.91	1.91	2.50	-2.32
C5H7SBr	rep739sys042g08pt100ab	2.10	-2.82	1.76	1.76	2.42	-1.96
C2N2BrF	rep739sys043g01pt100ab	1.85	-0.41	0.21	-0.44	-0.08	-0.87
C2NH3BrF	rep739sys043g02pt100ab	1.72	-1.01	0.25	-0.48	-0.07	-1.52
C2NH3BrF	rep739sys043g03pt100ab	1.78	0.59	0.09	0.09	0.50	-0.43
C2H6BrF	rep739sys043g04pt100ab	1.60	0.27	-0.07	-0.07	0.37	-0.52
C2N2BrCl	rep739sys044g01pt100ab	2.13	0.37	0.41	0.25	0.69	-2.81
C2NH3BrCl	rep739sys044g02pt100ab	1.91	-0.12	0.02	-0.13	0.40	-3.38
C2NH3BrCl	rep739sys044g03pt100ab	2.00	0.48	0.41	0.41	0.90	-2.95
C2H6BrCl	rep739sys044g04pt100ab	1.82	0.19	0.03	0.03	0.61	-3.30
C2N2Br2	rep739sys045g01pt100ab	2.00	-0.58	-1.87	-2.04	-1.59	-2.30
C2NH3Br2	rep739sys045g02pt100ab	1.87	-0.81	-2.04	-2.12	-1.58	-2.68
C2H6Br2	rep739sys045g03pt100ab	1.79	-0.85	-2.30	-2.30	-1.67	-3.00
CNH2I	rep739sys046g02pt100ab	2.59	-0.69	-0.63	-0.63	-0.43	1.22
C3NH2I	rep739sys046g03pt100ab	2.83	-0.69	-1.91	-1.91	-1.55	1.90
CNHIF	rep739sys046g04pt100ab	3.57	-2.38	-1.06	-1.06	-0.90	8.37
C2NH4I	rep739sys046g05pt100ab	2.67	-1.06	-1.92	-1.92	-1.44	0.88
CH5I	rep739sys046g07pt100ab	2.68	-0.12	-0.44	-0.44	-0.23	1.91
C3H5I	rep739sys046g08pt100ab	2.80	1.01	-1.49	-1.49	-1.06	4.02
CH4IF	rep739sys046g09pt100ab	3.74	-0.28	2.08	2.08	2.29	14.60
C2H7I	rep739sys046g10pt100ab	2.61	-0.89	-2.16	-2.16	-1.63	0.96
C7NH6I	rep739sys047g01pt100ab	2.57	-0.66	-3.02	-3.02	-1.86	-1.55
C3NH4I	rep739sys047g02pt100ab	2.52	-2.42	-2.86	-2.86	-2.19	-2.45
C3NH2I	rep739sys047g03pt100ab	2.37	-1.60	-2.18	-2.18	-1.72	-1.81
C2NH4I	rep739sys047g04pt100ab	2.07	-0.42	-0.45	-0.45	-0.04	0.41
C7H9I	rep739sys047g05pt100ab	2.78	-3.14	-3.47	-3.47	-2.21	-3.30
C3H7I	rep739sys047g06pt100ab	2.48	-3.35	-3.02	-3.02	-2.27	-3.08
C3H5I	rep739sys047g07pt100ab	2.37	-2.93	-2.53	-2.53	-2.01	-2.78
C2H7I	rep739sys047g08pt100ab	1.92	-1.00	-0.87	-0.87	-0.39	-0.31
CN2H3I	rep739sys048g01pt100ab	2.41	-4.43	1.84	1.42	1.96	-4.03
C2N2HI	rep739sys048g02pt100ab	2.07	-3.38	2.32	1.87	2.23	-2.76
C2N2H5I	rep739sys048g03pt100ab	2.72	-4.97	2.42	1.73	2.48	-4.02
CNH6I	rep739sys048g04pt100ab	2.37	-3.25	0.87	0.82	1.34	-2.42
C2NH4I	rep739sys048g05pt100ab	2.24	-2.79	1.22	1.14	1.48	-1.99
C2NH8I	rep739sys048g06pt100ab	2.62	-4.17	1.26	1.15	1.95	-2.84
C2N2H3IO2	rep739sys048g07pt100ab	1.58	-3.50	1.78	1.05	1.71	1.38
C2NH6IO2	rep739sys048g08pt100ab	0.62	-2.62	2.56	1.15	1.90	3.38
C6N2H5I	rep739sys048g09pt100ab	2.98	-5.20	2.42	1.37	2.28	-4.36
C6NH8I	rep739sys048g10pt100ab	2.59	-4.28	1.21	1.01	1.97	-3.18
C4NH6IO	rep739sys049g01pt100ab	1.95	-3.71	1.11	-2.27	-1.65	2.36
C5NH4IO	rep739sys049g02pt100ab	2.27	-4.73	-0.79	-3.07	-2.21	1.35
C2NH4IO	rep739sys049g03pt100ab	2.37	-4.44	0.30	-2.63	-2.04	1.96
C4H9IO	rep739sys049g04pt100ab	1.99	-2.45	-0.15	-0.98	-0.42	0.58
C5H7IO	rep739sys049g05pt100ab	2.32	-4.39	-1.87	-3.16	-2.27	0.06
C2H7IO	rep739sys049g06pt100ab	2.26	-3.07	-0.76	-1.50	-0.90	0.26
CNH2IO	rep739sys049g07pt100ab	2.11	-3.87	0.18	-2.07	-1.67	1.46
CH5IO	rep739sys049g08pt100ab	2.27	-2.64	-0.73	-1.28	-0.90	0.14
C3PNH5I	rep739sys050g01pt100ab	2.63	0.19	-7.58	-7.58	-6.99	-2.23
C3PH8I	rep739sys050g02pt100ab	2.63	-1.57	-6.59	-6.59	-5.99	-2.67
CPNH3I	rep739sys050g03pt100ab	2.60	-0.39	-7.20	-7.20	-6.83	-2.24
CPH6I	rep739sys050g04pt100ab	2.44	-1.58	-5.48	-5.48	-5.10	-3.21
C4PNH9I	rep739sys050g05pt100ab	2.91	0.00	-8.04	-8.04	-7.13	-2.02
C4PH12I	rep739sys050g06pt100ab	2.79	-2.43	-6.11	-6.11	-5.27	-3.53
CNH2SI	rep739sys051g01pt100ab	2.30	-3.60	-0.14	-2.88	-2.54	-4.92
C2NH4SI	rep739sys051g02pt100ab	2.39	-3.65	0.12	-2.92	-2.46	-5.04
CH5SI	rep739sys051g03pt100ab	2.30	-3.40	-0.48	-2.42	-2.04	-3.89
C2H7SI	rep739sys051g04pt100ab	2.30	-3.44	-0.38	-2.34	-1.85	-3.85
C4NH6SI	rep739sys051g05pt100ab	2.08	-3.85	0.14	-4.59	-4.15	-5.40
C4H9SI	rep739sys051g06pt100ab	2.12	-3.80	-0.60	-4.23	-3.74	-4.52
C5NH4SI	rep739sys051g07pt100ab	2.42	-3.69	0.21	-2.60	-1.97	-4.78
C5H7SI	rep739sys051g08pt100ab	2.32	-3.50	-0.35	-2.60	-1.92	-4.22
C2N2IF	rep739sys052g01pt100ab	2.31	-1.94	-2.26	-2.26	-1.97	1.57
C2NH3IF	rep739sys052g02pt100ab	2.11	-1.07	-0.45	-0.45	-0.10	1.46
C2NH3IF	rep739sys052g03pt100ab	2.10	-2.25	-2.65	-2.66	-2.35	1.04
C2H6IF	rep739sys052g04pt100ab	1.94	-1.34	-0.65	-0.65	-0.29	1.05
C2N2ICl	rep739sys053g01pt100ab	2.48	0.16	0.29	0.29	0.73	-3.95
C2NH3ICl	rep739sys053g02pt100ab	2.35	0.20	1.33	1.33	1.78	-4.06
C2NH3ICl	rep739sys053g03pt100ab	2.22	-0.03	-0.10	-0.10	0.39	-4.72
C2H6ICl	rep739sys053g04pt100ab	2.08	-0.11	0.81	0.81	1.32	-4.70
C2N2IBr	rep739sys054g01pt100ab	2.32	0.39	-1.27	-1.31	-0.85	0.01
C2NH3IBr	rep739sys054g02pt100ab	2.14	0.02	-0.91	-0.95	-0.43	-0.65
C2NH3IBr	rep739sys054g03pt100ab	2.08	0.06	-1.49	-1.49	-0.97	-0.76
C2H6IBr	rep739sys054g04pt100ab	1.98	-0.46	-1.31	-1.31	-0.73	-1.38
C2N2I2	rep739sys055g01pt100ab	2.62	-1.46	-2.48	-2.48	-2.00	0.73
C2NH3I2	rep739sys055g02pt100ab	2.37	-1.77	-2.19	-2.19	-1.64	-0.22
C2H6I2	rep739sys055g03pt100ab	2.17	-2.52	-2.11	-2.11	-1.49	-1.10