NCCE31/05

NonCovalent Complexation Energies

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the MC-QCISD/3 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:
Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656-5667.
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:
Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415-432.

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	(NH3)2	3.15	3.15
2	(HF)2	4.57	4.57
3	(H2O)2	4.97	4.97
4	NH3...H2O	6.41	6.41
5	(HCONH2)2	14.94	14.94
6	(HCOOH)2	16.15	16.15
7	C2H4...F2	1.06	1.06
8	NH3...F2	1.81	1.81
9	C2H2...ClF	3.81	3.81
10	HCN...ClF	4.86	4.86
11	NH3...Cl2	4.88	4.88
12	H2O...ClF	5.36	5.36
13	NH3...ClF	10.62	10.62
14	(H2S)2	1.66	1.66
15	(HCl)2	2.01	2.01
16	HCl...H2S	3.35	3.35
17	CH3Cl...HCl	3.55	3.55
18	HCN...CH3SH	3.59	3.59
19	CH3SH...HCl	4.16	4.16
20	HeNe	0.04	0.04
21	HeAr	0.06	0.06
22	Ne2	0.08	0.08
23	NeAr	0.13	0.13
24	CH4...Ne	0.22	0.22
25	C6H6...Ne	0.47	0.47
26	(CH4)2	0.51	0.51
27	(C2H2)2	1.34	1.34
28	(C2H4)2	1.42	1.42
29	sandwich (C6H6)2	1.81	1.81
30	T-shaped (C6H6)2	2.74	2.74
31	parallel-displaced (C6H6)2	2.78	2.78

Subsets:

HB6/04 data: 1, 2, 3, 4, 5, 6.

CT7/04 data: 7, 8, 9, 10, 11, 12, 13.

DI6/04 data: 14, 15, 16, 17, 18, 19.

EDCE19 data: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19.

WI7/05 data: 20, 21, 22, 23, 24, 25, 26.

PPS5/05 data: 27, 28, 29, 30, 31.