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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 | -342.1400876 | -342.5042134 | 0.3641258 | -342.1400789 | 0.3641345 | ||||||
cm-1 | 2890.9 | 2834.1 | 56.9 | ||||||||
eV | -9310.105 | 0.358 | -9309.747 | -9320.014 | 0.351 | -9319.662 | 9.908 | 0.007 | 9.915 | -9310.105 | 9.909 |