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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 | -240.9472703 | -241.2857174 | 0.3384471 | 0.0000000 | 241.2857174 | ||||||
cm-1 | 3273.7 | 4569.1 | -1295.5 | ||||||||
eV | -6556.509 | 0.406 | -6556.103 | -6565.718 | 0.567 | -6565.152 | 9.210 | -0.161 | 9.049 | 0.000 | 6565.718 |