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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 | -5147.9732407 | -5148.3594109 | 0.3861702 | 0.0000000 | 5148.3594109 | ||||||
cm-1 | 180.5 | 158.1 | 22.4 | ||||||||
eV | -140083.476 | 0.022 | -140083.454 | -140093.984 | 0.020 | -140093.965 | 10.508 | 0.003 | 10.511 | 0.000 | 140093.984 |