MGHBL9

Main Group Hydrogenic Bond Lengths

The data of this database are calculated at the optimized geometry for each method.
The input files are available to download below:

>> g09 inputs <<

For published work employing this database, please cite at least one of these articles:
Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2008, 128, 184109.
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]

		Bond length:	REF
			(Angstrom)
1	H2		0.741
2	CH4		1.086
3	NH3		1.012
4	H2O		0.957
5	HF		0.917
6	C2H2	C-H	1.063
7	HCN	C-H	1.065
8	H2CO	C-H	1.102
9	OH		0.970

Subsets:

DG6 data: 1, 5, 9 plus 2, 10, 11 in MGNHBL11.