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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 | -2647.4189786 | -2647.7961294 | 0.3771508 | 0.0000000 | 2647.7961294 | ||||||
cm-1 | 431.1 | 356.0 | 75.1 | ||||||||
eV | -72039.934 | 0.053 | -72039.881 | -72050.197 | 0.044 | -72050.153 | 10.263 | 0.009 | 10.272 | 0.000 | 72050.197 |