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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 | -5147.9293829 | -5148.3297364 | 0.4003534 | 0.0000000 | 5148.3297364 | ||||||
cm-1 | 192.5 | 168.0 | 24.4 | ||||||||
eV | -140082.283 | 0.024 | -140082.259 | -140093.177 | 0.021 | -140093.156 | 10.894 | 0.003 | 10.897 | 0.000 | 140093.177 |