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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 | -299.5947437 | -299.8720589 | 0.2773152 | 0.0000000 | 299.8720589 | ||||||
cm-1 | 374.0 | 308.9 | 65.1 | ||||||||
eV | -8152.388 | 0.046 | -8152.341 | -8159.934 | 0.038 | -8159.895 | 7.546 | 0.008 | 7.554 | 0.000 | 8159.934 |