Table 3.

Atom groups and their Contributions (in kJ/mol) for Heat-of-Combustion Calculations.

Nr	Atom Type	Neighbours	Contribution	Occurrences	Molecules
1	B	C3	−4309.05	3	3
2	C sp3	H3B	439.88	3	1
3	C sp3	H3C	−773.83	2294	1153
4	C sp3	H3N	−1199.10	110	65
5	C sp3	H3N(+)	−817.94	3	3
6	C sp3	H3O	−1112.98	178	115
7	C sp3	H3S	−1396.74	23	19
8	C sp3	H3P	−1052.64	3	1
9	C sp3	H3Si	−1008.77	51	16
10	C sp3	H2BC	553.89	6	2
11	C sp3	H2C2	−652.47	4413	912
12	C sp3	H2CN	−1074.20	183	117
13	C sp3	H2CN(+)	−705.22	44	26
14	C sp3	H2CO	−980.99	610	374
15	C sp3	H2CS	−1274.78	106	72
16	C sp3	H2CP	−852.22	5	2
17	C sp3	H2CF	−623.15	8	7
18	C sp3	H2CCl	−617.40	51	42
19	C sp3	H2CBr	−623.39	22	19
20	C sp3	H2CJ	−685.52	10	8
21	C sp3	H2CSi	−932.85	22	13
22	C sp3	H2N2	−1480.52	9	2
23	C sp3	H2N2(+)	−807.51	1	1
24	C sp3	H2NO	−1375.72	1	1
25	C sp3	H2O2	−1279.46	11	9
26	C sp3	H2OCl	−951.95	3	2
27	C sp3	H2S2	−1932.88	5	3
28	C sp3	HC3	−529.62	363	254
29	C sp3	HC2N	−957.93	47	37
30	C sp3	HC2N(+)	−575.78	33	32
31	C sp3	HC2O	−850.09	277	138
32	C sp3	HC2S	−1152.31	20	16
33	C sp3	HC2F	−504.42	3	3
34	C sp3	HC2Cl	−497.94	10	10
35	C sp3	HC2Br	−500.70	9	7
36	C sp3	HC2J	−558.92	1	1
37	C sp3	HCN2	−1363.17	1	1
38	C sp3	HCN2(+)	−672.56	2	2
39	C sp3	HCO2	−1153.93	40	30
40	C sp3	HCF2	−433.94	8	7
41	C sp3	HCFCl	−472.96	4	4
42	C sp3	HCCl2	−494.62	9	8
43	C sp3	HCClBr	−518.18	1	1
44	C sp3	HCBr2	−476.37	1	1
45	C sp3	HN3(+)	−870.19	1	1
46	C sp3	HO3	−1433.08	4	4
47	C sp3	HOF2	−729.48	2	2
48	C sp3	C4	−403.80	117	91
49	C sp3	C3N	−813.97	13	10
50	C sp3	C3N(+)	−426.89	13	12
51	C sp3	C3O	−730.08	36	30
52	C sp3	C3S	−1023.12	15	12
53	C sp3	C3F	−179.93	2	2
54	C sp3	C3Cl	−361.21	2	2
55	C sp3	C3Br	−362.53	2	2
56	C sp3	C3J	−432.30	1	1
57	C sp3	C2N2(+)	−626.56	5	4
58	C sp3	C2O2	−1004.06	25	24
59	C sp3	C2F2	−320.26	60	15
60	C sp3	C2FCl	−318.84	2	1
61	C sp3	C2Cl2	−356.73	4	4
62	C sp3	CN3(+)	−746.41	6	4
63	C sp3	CO3	−1284.92	7	6
64	C sp3	COF2	−649.83	1	1
65	C sp3	CF3	−243.86	45	36
66	C sp3	CF2Cl	−302.73	8	6
67	C sp3	CF2Br	−320.46	5	4
68	C sp3	CFCl2	−323.43	5	5
69	C sp3	CFClBr	−275.67	1	1
70	C sp3	CCl3	−366.35	14	13
71	C sp3	CBr3	−339.39	1	1
72	C sp3	N4(+)	−896.07	1	1
73	C sp3	O4	−1580.14	2	2
74	C sp3	OF3	−531.65	2	2
75	C sp2	H2=C	−702.52	164	148
76	C sp2	H2=N	−928.80	1	1
77	C sp2	HC=C	−566.63	462	270
78	C sp2	HC=N	−762.24	14	13
79	C sp2	HC=O	−396.09	60	57
80	C sp2	H=CN	−958.41	32	24
81	C sp2	H=CN(+)	−595.08	3	3
82	C sp2	H=CO	−747.98	20	18
83	C sp2	H=CS	−1161.32	11	9
84	C sp2	H=CF	−546.98	2	2
85	C sp2	H=CCl	−555.33	6	5
86	C sp2	H=CBr	−573.39	2	2
87	C sp2	H=CSi	−833.05	3	3
88	C sp2	HN=N	−1134.46	18	15
89	C sp2	HN=O	−762.26	10	10
90	C sp2	H=NO	−916.53	2	2
91	C sp2	HO=O	−545.94	19	19
92	C sp2	H=NS	−1372.72	2	2
93	C sp2	C2=C	−433.99	125	97
94	C sp2	C2=N	−630.40	6	5
95	C sp2	C2=O	−248.77	94	78
96	C sp2	C=CN	−825.51	33	26
97	C sp2	C=CO	−602.48	16	16
98	C sp2	C=CS	−1031.71	3	3
99	C sp2	C=CF	−439.03	5	3
100	C sp2	C=CCl	−397.75	8	5
101	C sp2	CN=N	−991.99	17	16
102	C sp2	CN=O	−621.43	128	95
103	C sp2	CN=S	−1460.28	3	2
104	C sp2	CO=O	−389.60	500	370
105	C sp2	CO=O(−)	−534.91	49	45
106	C sp2	C=OS	−844.48	4	4
107	C sp2	C=OF	−174.28	1	1
108	C sp2	C=OCl	−205.80	8	7
109	C sp2	C=OBr	−204.22	2	2
110	C sp2	C=OJ	−281.70	2	2
111	C sp2	=CN2	−1249.51	8	8
112	C sp2	=CNO(+)	−678.42	2	2
113	C sp2	=COF	−430.57	2	2
114	C sp2	=CF2	−415.97	9	8
115	C sp2	=CFCl	−359.75	1	1
116	C sp2	=CCl2	−407.94	4	3
117	C sp2	=CJ2	−544.25	2	1
118	C sp2	N2=N	−1416.91	40	35
119	C sp2	N2=O	−1022.83	56	47
120	C sp2	N2=S	−1839.83	5	5
121	C sp2	N=NO	−1202.52	1	1
122	C sp2	NO=O	−772.08	7	7
123	C sp2	N=OS	−1488.48	1	1
124	C sp2	NS=S	−2092.99	3	2
125	C sp2	O2=O	−546.67	6	6
126	C sp2	O=OCl	−338.25	2	2
127	C aromatic	H:C2	−543.64	3345	599
128	C aromatic	H:C:N	−776.86	47	30
129	C aromatic	H:C:N(+)	−497.10	3	2
130	C aromatic	H:N2	−1022.16	2	2
131	C aromatic	:C3	−407.72	235	72
132	C aromatic	C:C2	−413.58	769	420
133	C aromatic	C:C:N	−630.62	38	17
134	C aromatic	C:C:N(+)	−361.54	1	1
135	C aromatic	:C2N	−844.05	161	113
136	C aromatic	:C2N(+)	−494.97	144	76
137	C aromatic	:C2:N	−644.82	19	13
138	C aromatic	:C2O	−619.12	122	93
139	C aromatic	:C2S	−1044.73	21	13
140	C aromatic	:C2F	−401.83	40	14
141	C aromatic	:C2Cl	−393.22	33	20
142	C aromatic	:C2Br	−399.84	4	4
143	C aromatic	:C2J	−468.14	17	14
144	C aromatic	:C2Si	−686.64	2	1
145	C aromatic	:CN:N	−1064.47	3	2
146	C aromatic	:C:NO	−835.98	5	3
147	C aromatic	N:N2	−1260.90	6	3
148	C aromatic	:N3	−583.18	3	3
149	C aromatic	:N2Cl	−828.48	1	1
150	C sp	H#C	−653.92	34	28
151	C sp	C#C	−506.41	55	34
152	C sp	C#N	−508.61	53	40
153	C sp	#CN	−1006.69	2	2
154	C sp	#CCl	−512.21	1	1
155	C sp	N#N	−912.20	2	2
156	C sp	#NO	−801.89	1	1
157	C sp	=C2	−554.47	6	6
158	C sp	=C=N	−741.19	2	2
159	C sp	=C=O	−323.55	1	1
160	C sp	=N=O	−433.06	5	4
161	C sp	=N=S	−1250.00	1	1
162	N sp3	H2C	144.43	49	44
163	N sp3	H2C(pi)	191.61	124	102
164	N sp3	H2N	−321.73	12	11
165	N sp3	H2N(pi)	−263.42	1	1
166	N sp3	H2S	−356.54	1	1
167	N sp3	HC2	657.84	30	28
168	N sp3	HC2(pi)	707.92	58	47
169	N sp3	HC2(2pi)	714.30	117	84
170	N sp3	HCN	209.21	3	2
171	N sp3	HCN(pi)	254.66	15	9
172	N sp3	HCN(2pi)	274.14	27	25
173	N sp3	HCN(+)(2pi)	382.93	3	3
174	N sp3	C3	1170.07	22	18
175	N sp3	C3(pi)	1214.78	27	22
176	N sp3	C3(2pi)	1214.87	24	13
177	N sp3	C3(3pi)	1229.16	2	2
178	N sp3	C2N	739.41	1	1
179	N sp3	C2N(pi)	781.06	1	1
180	N sp3	C2N(+)(pi)	919.58	6	4
181	N sp3	C2N(2pi)	771.90	16	13
182	N sp3	C2N(+)(2pi)	879.10	4	3
183	N sp3	C2N(3pi)	787.25	5	5
184	N sp3	C2Si	750.91	1	1
185	N sp3	C2Cl(2pi)	747.48	1	1
186	N sp3	C2Br(2pi)	769.45	1	1
187	N sp3	CN2(2pi)	384.22	6	4
188	N sp3	CN2(3pi)	424.65	1	1
189	N sp2	H=C	−7.70	8	8
190	N sp2	C=C	550.75	37	32
191	N sp2	C=N	310.59	28	14
192	N sp2	C=N(+)	237.35	11	11
193	N sp2	=CN	119.10	51	42
194	N sp2	=CN(+)	302.14	1	1
195	N sp2	C=O	396.97	5	5
196	N sp2	=CO	192.01	12	9
197	N sp2	N=N	−89.71	64	31
198	N sp2	N=O	−43.12	2	2
199	N sp2	O=O	356.35	2	2
200	N aromatic	H2:C(+)	−122.03	7	3
201	N aromatic	HC:C(+)	814.57	1	1
202	N aromatic	C2:C(+)	1314.74	1	1
203	N aromatic	:C2	412.85	64	47
204	N aromatic	:C:N	134.45	2	1
205	N(+) sp3	H3C	259.93	36	35
206	N(+) sp3	H2C2	381.05	4	4
207	N(+) sp3	HC3	531.03	6	3
208	N(+) sp2	CO=O(−)	116.31	218	116
209	N(+) sp2	C=NO(−)	139.32	1	1
210	N(+) sp2	NO=O(−)	−143.13	14	11
211	N(+) sp2	O2=O(−)	436.53	11	6
212	N(+) aromatic	H:C2	297.18	2	2
213	N(+) sp	C#C(−)	−520.51	2	2
214	N(+) sp	=N2(−)	−156.85	10	10
215	O	HC	389.05	437	219
216	O	HC(pi)	283.41	309	243
217	O	HN(pi)	−67.43	9	6
218	O	HO	−30.25	8	7
219	O	HS	−2.73	6	5
220	O	HSi	209.41	1	1
221	O	C2	778.41	245	141
222	O	C2(pi)	676.08	299	224
223	O	C2(2pi)	540.34	43	41
224	O	CN(pi)	0.00	2	2
225	O	CN(+)(pi)	0.00	11	6
226	O	CN(2pi)	242.71	3	3
227	O	CO	377.06	11	8
228	O	CO(pi)	233.20	11	9
229	O	CS	309.60	17	9
230	O	CP	386.05	13	5
231	O	CP(pi)	225.09	3	1
232	O	CSi	392.68	23	7
233	O	Si2	34.75	8	3
234	P3	C3	0.00	1	1
235	P4	C2O=O	−128.03	1	1
236	P4	C3=O	−172.02	1	1
237	P4	O3=O	8.54	5	5
238	S2	HC	−110.34	39	35
239	S2	HC(pi)	−117.44	3	3
240	S2	C2	629.97	40	36
241	S2	C2(pi)	613.04	7	7
242	S2	C2(2pi)	652.85	12	11
243	S2	CS	25.47	16	8
244	S2	CS(pi)	13.65	6	3
245	S4	C2=O	764.28	4	4
246	S4	C2=O2	1000.31	14	14
247	S4	CO=O2(−)	113.62	1	1
248	S4	NO=O2	2.73	1	1
249	S4	O2=O	−121.52	4	4
250	S4	O2=O2	89.44	6	6
251	S4	O=O2F	−120.52	1	1
252	S4	O=O2Cl	−114.10	1	1
253	Si	H3C	−1004.63	4	4
254	Si	H2C2	−581.65	2	2
255	Si	HC3	−193.18	2	2
256	Si	HC2Cl	−561.69	1	1
257	Si	HCCl2	−414.48	1	1
258	Si	HO3	−463.15	1	1
259	Si	C4	130.90	3	3
260	Si	C3N	0.00	1	1
261	Si	C3O	−97.16	3	2
262	Si	C3Cl	70.09	1	1
263	Si	C3Br	57.55	1	1
264	Si	C2O2	38.94	8	3
265	Si	C2Cl2	−0.66	4	4
266	Si	CO3	8.62	6	5
267	Si	CCl3	−133.90	1	1
268	H	H Acceptor	1.25	100	80
269	H	.H	−1.22	1623	467
270	H	..H	−1.09	2258	595
271	Angle60		−38.45	120	38
272	Angle90		−25.28	186	87
273	Angle102		−5.65	469	184
A	Based on				2151
B	Goodness of fit	R2	1.00		2031
C	Deviation	Average	16.00		2031
D	Deviation	Standard	22.93		2031
E	K-fold cv	K	10.00		1965
F	Goodness of fit	Q2	0.9999		1965
G	Deviation	Average (cv)	17.50		1965
H	Deviation	Standard (cv)	25.20		1965