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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 | -5147.2190329 | -5147.6075733 | 0.3885404 | 0.0000000 | 5147.6075733 | ||||||
cm-1 | 178.5 | 156.1 | 22.4 | ||||||||
eV | -140062.953 | 0.022 | -140062.931 | -140073.526 | 0.019 | -140073.506 | 10.573 | 0.003 | 10.576 | 0.000 | 140073.526 |