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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 | -2648.7812056 | -2649.1604306 | 0.3792250 | 0.0000000 | 2649.1604306 | ||||||
cm-1 | 434.4 | 344.4 | 90.0 | ||||||||
eV | -72077.002 | 0.054 | -72076.948 | -72087.321 | 0.043 | -72087.279 | 10.319 | 0.011 | 10.330 | 0.000 | 72087.321 |