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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -958.7422723 | -959.0469490 | 0.3046768 | 0.0000000 | 959.0469490 | ||||||
cm-1 | 3706.1 | 3288.1 | 418.0 | ||||||||
eV | -26088.704 | 0.459 | -26088.244 | -26096.995 | 0.408 | -26096.587 | 8.291 | 0.052 | 8.342 | 0.000 | 26096.995 |