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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 | -621.6743331 | -622.1524661 | 0.4781330 | 0.0000000 | 622.1524661 | ||||||
| cm-1 | 3174.1 | 2779.1 | 395.0 | ||||||||
| eV | -16916.619 | 0.394 | -16916.225 | -16929.630 | 0.345 | -16929.285 | 13.011 | 0.049 | 13.060 | 0.000 | 16929.630 |