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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 | -626.1582053 | -626.4561083 | 0.2979030 | 0.0000000 | 626.4561083 | ||||||
| cm-1 | 150.6 | 218.7 | -68.1 | ||||||||
| eV | -17038.631 | 0.019 | -17038.613 | -17046.738 | 0.027 | -17046.711 | 8.106 | -0.008 | 8.098 | 0.000 | 17046.738 |