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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 | -440.1443924 | -440.4918658 | 0.3474733 | 0.0000000 | 440.4918658 | ||||||
| cm-1 | 489.2 | 387.5 | 101.7 | ||||||||
| eV | -11976.938 | 0.061 | -11976.877 | -11986.393 | 0.048 | -11986.345 | 9.455 | 0.013 | 9.468 | 0.000 | 11986.393 |