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MGNHBL11
Main Group Non-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:
Peverati, R.; Truhlar, D. G. J. Chem. Theory Comput. 2012, 8, 2310-2319.
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. Phys. 2008, 128, 184109.
| | Bond Length: | REF |
| | | (Angstrom) |
1 | CO | | 1.128 |
2 | N2 | | 1.098 |
3 | F2 | | 1.412 |
4 | C2H2 | C-C | 1.203 |
5 | HCN | C-N | 1.153 |
6 | H2CO | C-O | 1.203 |
7 | CO2 | | 1.160 |
8 | N2O | N-N | 1.128 |
9 | | N-O | 1.184 |
10 | Cl2 | | 1.988 |
11 | MgS | | 2.143 |
Subsets:
- DG6 data: 2, 10, 11 plus 1, 5, 9 in MGHBL9.