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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 | -5150.5657149 | -5150.9431408 | 0.3774260 | 0.0000000 | 5150.9431408 | ||||||
cm-1 | 167.7 | 148.3 | 19.4 | ||||||||
eV | -140154.021 | 0.021 | -140154.000 | -140164.291 | 0.018 | -140164.273 | 10.270 | 0.002 | 10.273 | 0.000 | 140164.291 |