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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 | -533.9110233 | -534.3313407 | 0.4203174 | 0.0000000 | 534.3313407 | ||||||
cm-1 | 418.1 | 554.1 | -136.0 | ||||||||
eV | -14528.458 | 0.052 | -14528.406 | -14539.895 | 0.069 | -14539.827 | 11.437 | -0.017 | 11.421 | 0.000 | 14539.895 |