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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 | -958.3785939 | -958.6781569 | 0.2995630 | 0.0000000 | 958.6781569 | ||||||
cm-1 | 3719.1 | 3349.7 | 369.3 | ||||||||
eV | -26078.808 | 0.461 | -26078.347 | -26086.959 | 0.415 | -26086.544 | 8.152 | 0.046 | 8.197 | 0.000 | 26086.959 |