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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -476.8587707 | -477.1620410 | 0.3032703 | 0.0000000 | 477.1620410 | ||||||
| cm-1 | 15932.3 | 16163.7 | -231.3 | ||||||||
| eV | -12975.987 | 1.975 | -12974.012 | -12984.239 | 2.004 | -12982.235 | 8.252 | -0.029 | 8.224 | 0.000 | 12984.239 |