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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 | -112.8121441 | -113.0930727 | 0.2809286 | 0.0000000 | 113.0930727 | ||||||
cm-1 | 3033.9 | 2641.6 | 392.3 | ||||||||
eV | -3069.775 | 0.376 | -3069.398 | -3077.419 | 0.328 | -3077.091 | 7.644 | 0.049 | 7.693 | 0.000 | 3077.419 |