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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 | -111.5233914 | -111.8086762 | 0.2852848 | 0.0000000 | 111.8086762 | ||||||
cm-1 | 11064.9 | 11285.9 | -221.0 | ||||||||
eV | -3034.706 | 1.372 | -3033.334 | -3042.469 | 1.399 | -3041.070 | 7.763 | -0.027 | 7.736 | 0.000 | 3042.469 |