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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 | -39.4619223 | -39.8200309 | 0.3581085 | 0.0000000 | 39.8200309 | ||||||
| cm-1 | 6583.9 | 6268.5 | 315.3 | ||||||||
| eV | -1073.814 | 0.816 | -1072.997 | -1083.558 | 0.777 | -1082.781 | 9.745 | 0.039 | 9.784 | 0.000 | 1083.558 |