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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 | -38.0814367 | -38.4791630 | 0.3977263 | -38.0814337 | 0.3977293 | ||||||
cm-1 | 1380.7 | 1345.8 | 34.9 | ||||||||
eV | -1036.249 | 0.171 | -1036.077 | -1047.071 | 0.167 | -1046.904 | 10.823 | 0.004 | 10.827 | -1036.249 | 10.823 |