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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 | -5142.0501679 | -5142.4326772 | 0.3825093 | 0.0000000 | 5142.4326772 | ||||||
cm-1 | 183.6 | 166.8 | 16.8 | ||||||||
eV | -139922.301 | 0.023 | -139922.278 | -139932.710 | 0.021 | -139932.689 | 10.409 | 0.002 | 10.411 | 0.000 | 139932.710 |