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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 | -212.6336862 | -212.9773822 | 0.3436960 | 0.0000000 | 212.9773822 | ||||||
| cm-1 | 2347.9 | 1708.6 | 639.3 | ||||||||
| eV | -5786.057 | 0.291 | -5785.766 | -5795.409 | 0.212 | -5795.197 | 9.352 | 0.079 | 9.432 | 0.000 | 5795.409 |