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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 | -129.9312559 | -130.2989298 | 0.3676739 | 0.0000000 | 130.2989298 | ||||||
cm-1 | 4215.0 | 2914.9 | 1300.1 | ||||||||
eV | -3535.609 | 0.523 | -3535.087 | -3545.614 | 0.361 | -3545.253 | 10.005 | 0.161 | 10.166 | 0.000 | 3545.614 |