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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 | -75.4673732 | -75.8679216 | 0.4005484 | 0.0000000 | 75.8679216 | ||||||
cm-1 | 637.9 | 911.3 | -273.5 | ||||||||
eV | -2053.572 | 0.079 | -2053.493 | -2064.471 | 0.113 | -2064.358 | 10.899 | -0.034 | 10.866 | 0.000 | 2064.471 |