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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 | -243.3762598 | -243.7633631 | 0.3871032 | 0.0000000 | 243.7633631 | ||||||
cm-1 | 2893.1 | 3857.4 | -964.4 | ||||||||
eV | -6622.605 | 0.359 | -6622.246 | -6633.138 | 0.478 | -6632.660 | 10.534 | -0.120 | 10.414 | 0.000 | 6633.138 |