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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 | -559.3811274 | -559.8426583 | 0.4615309 | 0.0000000 | 559.8426583 | ||||||
cm-1 | 450.1 | 378.3 | 71.8 | ||||||||
eV | -15221.535 | 0.056 | -15221.479 | -15234.093 | 0.047 | -15234.047 | 12.559 | 0.009 | 12.568 | 0.000 | 15234.093 |