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IP21
Ionization Potentials
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. Phys. Chem. Chem. Phys. 2012, 14, 13171-13174.
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:
Li, R.; Peverati, R.; Isegawa, M.; Truhlar, D. G. J. Phys. Chem. A 2012, 117, 169-173.
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103.
Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656-5667.
Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384-1388.
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 | C | 259.74 | 259.70 |
2 | S | 238.34 | 238.90 |
3 | SH | 238.36 | 238.90 |
4 | Cl | 299.31 | 299.10 |
5 | Cl2 | 265.30 | 265.30 |
6 | OH | 298.90 | 299.10 |
7 | O | 313.67 | 313.90 |
8 | O2 | 278.90 | 278.90 |
9 | P | 242.80 | 241.90 |
10 | PH | 234.10 | 234.10 |
11 | PH2 | 226.30 | 226.30 |
12 | S2 | 216.00 | 216.00 |
13 | Si | 188.05 | 187.90 |
14 | Cr | 156.01 | 156.01 |
15 | Cu | 178.17 | 178.17 |
16 | FeC | 175.01 | 175.01 |
17 | Mo | 163.71 | 163.71 |
18 | Pd | 192.24 | 192.24 |
19 | Rh | 172.11 | 172.11 |
20 | Ru | 169.86 | 169.86 |
21 | Zn | 216.63 | 216.63 |
Subsets:
- IP13/03 data: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13.
- IPM8 data: 14, 15, 16, 17, 18, 19, 20, 21.