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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 | -1669.9040264 | -1670.2074854 | 0.3034590 | 0.0000000 | 1670.2074854 | ||||||
| cm-1 | 1252.2 | 1074.7 | 177.4 | ||||||||
| eV | -45440.399 | 0.155 | -45440.244 | -45448.657 | 0.133 | -45448.524 | 8.258 | 0.022 | 8.280 | 0.000 | 45448.657 |