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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 | -1054.6926361 | -1055.2095143 | 0.5168782 | 0.0000000 | 1055.2095143 | ||||||
| cm-1 | 107.4 | 41.8 | 65.6 | ||||||||
| eV | -28699.646 | 0.013 | -28699.633 | -28713.711 | 0.005 | -28713.706 | 14.065 | 0.008 | 14.073 | 0.000 | 28713.711 |