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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 | -170.2409145 | -170.6259413 | 0.3850268 | 0.0000000 | 170.6259413 | ||||||
cm-1 | 10306.4 | 10690.3 | -383.9 | ||||||||
eV | -4632.491 | 1.278 | -4631.213 | -4642.968 | 1.325 | -4641.643 | 10.477 | -0.048 | 10.430 | 0.000 | 4642.968 |