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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 | -5147.3762950 | -5147.7612659 | 0.3849709 | 0.0000000 | 5147.7612659 | ||||||
cm-1 | 183.4 | 160.6 | 22.8 | ||||||||
eV | -140067.232 | 0.023 | -140067.209 | -140077.708 | 0.020 | -140077.688 | 10.476 | 0.003 | 10.478 | 0.000 | 140077.708 |