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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 | -340.9377576 | -341.2923942 | 0.3546366 | 0.0000000 | 341.2923942 | ||||||
cm-1 | 1146.2 | 1129.9 | 16.3 | ||||||||
eV | -9277.388 | 0.142 | -9277.246 | -9287.038 | 0.140 | -9286.898 | 9.650 | 0.002 | 9.652 | 0.000 | 9287.038 |