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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 | -1416.4960284 | -1416.7853522 | 0.2893238 | 0.0000000 | 1416.7853522 | ||||||
cm-1 | 1875.0 | 1590.0 | 285.0 | ||||||||
eV | -38544.817 | 0.232 | -38544.585 | -38552.690 | 0.197 | -38552.493 | 7.873 | 0.035 | 7.908 | 0.000 | 38552.690 |