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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 | -138.6321595 | -138.9632367 | 0.3310773 | 0.0000000 | 138.9632367 | ||||||
cm-1 | 5703.5 | 5204.4 | 499.1 | ||||||||
eV | -3772.373 | 0.707 | -3771.666 | -3781.382 | 0.645 | -3780.737 | 9.009 | 0.062 | 9.071 | 0.000 | 3781.382 |