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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 | -15.4514021 | -15.8701571 | 0.4187550 | 0.0000000 | 15.8701571 | ||||||
cm-1 | 1865.0 | 2733.3 | -868.3 | ||||||||
eV | -420.454 | 0.231 | -420.223 | -431.849 | 0.339 | -431.510 | 11.395 | -0.108 | 11.287 | 0.000 | 431.849 |