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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.