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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 | -957.7046327 | -958.0063051 | 0.3016724 | 0.0000000 | 958.0063051 | ||||||
cm-1 | 3668.2 | 3302.0 | 366.2 | ||||||||
eV | -26060.468 | 0.455 | -26060.014 | -26068.677 | 0.409 | -26068.268 | 8.209 | 0.045 | 8.254 | 0.000 | 26068.677 |