MGAE109/11

Main Group Atomization Energies

The data of this database are calculated by means of single-point calculations at specified geometries, which are otained at the QCISD/MG3 level.
The input files are available to download below:

>> g09 inputs << >> xyz files <<

For published work employing this database, please cite at least one of these articles:
Peverati, R.; Truhlar, D. G. J. Chem. Phys. 2011, 135, 191102.
and/or
Peverati, R.; Truhlar, D. G. Phil. Trans. Royal Soc. A 2012, Submitted.
The submitted version of this article is available as a pre-print online following the link below, and can be cited using the arXiv citation format:
Peverati, R.; Truhlar, D. G. arXiv:1212.0944 [physics.chem-ph]

We note that the databases in these articles build on earlier work, which may also be cited when appropriate:
Karton, A.; Tarnopolsky, A.; Jean-Francois, L.; Schatz, G. C.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 12868-12886.
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.

REF1 is for direct comparison to calculated data that does not include vector-relativistic effects (spin-orbit coupling).
REF2 is the "best estimate" for the considered property and system. In order to compare calculations to this data, one should include spin-orbit coupling in the calculation.

		REF1	REF2 (B.E.)
		(kcal/mol)	(kcal/mol)
1	CH(2π)	84.23	84.18
2	CH2(3B1)	190.75	190.66
3	CH2(1A1)	181.46	181.37
4	CH3(2A''2)	307.88	307.79
5	CH4	420.43	420.34
6	NH	83.10	83.10
7	NH2	182.59	182.59
8	NH3	298.02	298.02
9	OH	107.22	107.19
10	H2O	232.98	232.75
11	HF	141.63	141.25
12	SiH2(1A1)	152.22	151.79
13	SiH2(3B1)	131.48	131.05
14	SiH3	228.01	227.58
15	SiH4	324.95	324.52
16	PH2	153.20	153.20
17	PH3	242.27	242.27
18	H2S	183.91	183.35
19	HCl	107.50	106.66
20	C2H2	405.53	405.35
21	CH2CH2	563.69	563.51
22	CH3CH3	712.98	712.80
23	CN	181.36	181.27
24	HCN	313.43	313.34
25	CO	259.74	259.42
26	HCO	279.43	279.11
27	H2CO	374.67	374.35
28	CH3OH	513.54	513.22
29	N2	228.48	228.48
30	NH2NH2	438.60	438.60
31	NO	152.75	152.70
32	O2	120.83	120.37
33	HOOH	269.03	268.57
34	F2	39.03	38.27
35	CO2	390.16	389.61
36	Si2 (mult=3)	76.38	75.72
37	P2	117.59	117.59
38	S2	104.25	103.13
39	Cl2	59.75	58.07
40	SiO (mult=1)	193.06	192.40
41	SC	171.76	171.11
42	SO (mult=3)	126.48	125.69
43	ClO	65.45	64.84
44	ClF	62.79	61.57
45	Si2H6	535.89	535.03
46	CH3Cl	396.44	395.51
47	CH3SH	474.49	473.84
48	HOCl	166.24	165.17
49	SO2	260.63	259.61
50	AlCl3	312.64	309.91
51	AlF3	430.95	429.60
52	BCl3	325.45	322.90
53	BF3	470.96	469.79
54	C2Cl4	469.82	466.28
55	C2F4	591.06	589.36
56	C3H4 (propyne)	705.06	704.79
57	C4H4O	994.33	993.74
58	C4H4S	963.65	962.73
59	C4H5N	1071.93	1071.57
60	C4H6 (trans-1,3-butadiene)	1012.73	1012.37
61	C4H6 (2-butyne)	1004.49	1004.13
62	C5H5N	1238.14	1237.69
63	CCH	265.31	265.13
64	CCl4	316.19	312.74
65	CF3CN	641.17	639.85
66	CF4	477.93	476.32
67	CH2OH	410.08	409.76
68	CH3CN	616.02	615.84
69	CH3NH2	582.31	582.22
70	CH3NO2	601.82	601.27
71	CHCl3	345.79	343.18
72	CHF3	458.73	457.50
73	ClF3	127.31	125.33
74	H2	109.49	109.49
75	CH2CH	446.09	445.91
76	HCOOCH3	785.90	785.26
77	HCOOH	501.53	500.98
78	NF3	205.67	204.53
79	PF3	365.01	363.87
80	SH	87.00	86.98
81	SiCl4	388.73	384.94
82	SiF4	576.30	574.35
83	C2H5	603.93	603.75
84	C4H6 (bicylobutane)	987.56	987.20
85	C4H6 (cyclobutene)	1001.97	1001.61
86	HCOCOH	633.99	633.35
87	CH3CHO	677.44	677.03
88	C2H4O	651.11	650.70
89	C2H5O	699.05	698.64
90	CH3OCH3	798.46	798.05
91	CH3CH2OH	810.77	810.36
92	C3H4 (allene)	703.47	703.20
93	C3H4 (cyclopropene)	683.01	682.74
94	CH3COOH	803.68	803.04
95	CH3COCH3	978.46	977.96
96	C3H6 (cyclopropane)	853.68	853.41
97	CH3CHCH2	860.88	860.61
98	C3H8	1007.14	1006.87
99	C2H5OCH3	1095.62	1095.12
100	C4H10 (isobutane)	1303.40	1303.04
101	C4H10 (antiperiplanar butane)	1301.68	1301.32
102	C4H8 (cyclobutane)	1149.37	1149.01
103	C4H8 (isobutene)	1158.97	1158.61
104	C5H8 (spiropentane)	1284.73	1284.28
105	C6H6	1368.10	1367.56
106	CH3CO	581.99	581.58
107	(CH3)2CH	901.02	900.75
108	(CH3)3C	1199.70	1199.34
109	H2CCO	532.73	532.32

Subsets:

AE6/11 data: 15, 38, 40, 56, 86, 102.

LB1AE12 data: 23, 25, 29, 31, 32, 34, 35, 40, 42, 43, 49, 78.

SB1AE97 data: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 26, 27, 28, 30, 33, 36, 37, 38, 39, 41, 44, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109.