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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 | -112.5383399 | -113.0381883 | 0.4998485 | -112.5377414 | 0.5004469 | ||||||
cm-1 | 1089.3 | 1036.4 | 52.9 | ||||||||
eV | -3062.324 | 0.135 | -3062.189 | -3075.926 | 0.128 | -3075.797 | 13.602 | 0.007 | 13.608 | -3062.308 | 13.618 |