MRBE10

Multi-Reference Metal Bond Energies

The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained from either experiment or calculations 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. Phys. Chem. Lett. 2012, 3, 117-124.
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]

REF1 is for direct comparison with calculated data the vector-relativistic effects have been incorporated into the reference data.
REF2 is the ""best estimate"" for the considered property and system. In order to compare calculated data one will need to add spin-orbit couplings contributions to his own calculations.

		REF1	REF2 (B.E.)
		(kcal/mol)	(kcal/mol)
1	B2 -> 2B	67.40	67.40
2	O3 -> O2 + O	26.61	26.61
3	C2 -> 2C	146.88	146.88
4	S4 -> 2S2	25.75	25.75
5	Cl2O -> Cl2 + O	41.71	41.71
6	Cr2 -> 2Cr	36.00	36.00
7	V2 -> 2V	66.03	64.20
8	NiCH2+ -> Ni+ + CH2	78.02	76.30
9	FeCO5 -> Fe + 5CO	148.92	147.40
10	VS -> V + S	108.37	106.90

Subsets:

MBE18 data: 6, 7, 8, 9, 10 plus 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 in SRBE13.

TMBE15 data: 6, 7, 8, 9, 10 plus 1, 2, 4, 5, 6, 7, 8, 9, 12, 13 in SRBE13.