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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 | -38.5819632 | -38.9383222 | 0.3563590 | 0.0000000 | 38.9383222 | ||||||
| cm-1 | 3446.4 | 3590.7 | -144.3 | ||||||||
| eV | -1049.869 | 0.427 | -1049.441 | -1059.566 | 0.445 | -1059.120 | 9.697 | -0.018 | 9.679 | 0.000 | 1059.566 |