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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 | -285.4675758 | -285.6625253 | 0.1949495 | 0.0000000 | 285.6625253 | ||||||
cm-1 | 1093.6 | 1072.0 | 21.6 | ||||||||
eV | -7767.968 | 0.136 | -7767.832 | -7773.273 | 0.133 | -7773.140 | 5.305 | 0.003 | 5.308 | 0.000 | 7773.273 |