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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 | -129.9081763 | -130.2784310 | 0.3702548 | 0.0000000 | 130.2784310 | ||||||
cm-1 | 2895.6 | 2965.7 | -70.1 | ||||||||
eV | -3534.981 | 0.359 | -3534.622 | -3545.056 | 0.368 | -3544.689 | 10.075 | -0.009 | 10.066 | 0.000 | 3545.056 |