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PA8/06
Proton Affinities
The data of this database are calculated by means of single-point calculations at specified geometries, which are obtained at the MP2/6-31G(2df,p) 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 2006, 110, 10478-10486.
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 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 | 211.90 | 211.90 |
| 2 | H2O | 171.80 | 171.80 |
| 3 | C2H2 | 156.60 | 156.60 |
| 4 | SiH4 | 156.50 | 156.50 |
| 5 | PH3 | 193.10 | 193.10 |
| 6 | H2S | 173.70 | 173.70 |
| 7 | HCl | 137.10 | 137.10 |
| 8 | H2 | 105.90 | 105.90 |