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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 | -487.6218894 | -487.9822023 | 0.3603129 | 0.0000000 | 487.9822023 | ||||||
| cm-1 | 1139.1 | 987.7 | 151.4 | ||||||||
| eV | -13268.866 | 0.141 | -13268.725 | -13278.671 | 0.122 | -13278.549 | 9.805 | 0.019 | 9.823 | 0.000 | 13278.671 |