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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 | -94.9497240 | -95.2309994 | 0.2812754 | 0.0000000 | 95.2309994 | ||||||
| cm-1 | 13119.1 | 13561.7 | -442.5 | ||||||||
| eV | -2583.713 | 1.627 | -2582.087 | -2591.367 | 1.681 | -2589.686 | 7.654 | -0.055 | 7.599 | 0.000 | 2591.367 |