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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 | -130.2767599 | -130.7583062 | 0.4815463 | 0.0000000 | 130.7583062 | ||||||
cm-1 | 2584.9 | 2187.5 | 397.4 | ||||||||
eV | -3545.011 | 0.320 | -3544.690 | -3558.114 | 0.271 | -3557.843 | 13.104 | 0.049 | 13.153 | 0.000 | 3558.114 |