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 | -164.3903825 | -164.7822815 | 0.3918990 | -164.3891850 | 0.3930964 | ||||||
cm-1 | 4063.8 | 4516.1 | -452.4 | ||||||||
eV | -4473.290 | 0.504 | -4472.786 | -4483.954 | 0.560 | -4483.394 | 10.664 | -0.056 | 10.608 | -4473.257 | 10.697 |