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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 | -204.2103689 | -204.5549072 | 0.3445382 | 0.0000000 | 204.5549072 | ||||||
cm-1 | 2373.3 | 1769.3 | 604.0 | ||||||||
eV | -5556.847 | 0.294 | -5556.552 | -5566.222 | 0.219 | -5566.003 | 9.375 | 0.075 | 9.450 | 0.000 | 5566.222 |