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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 | -958.2773862 | -958.5998463 | 0.3224601 | 0.0000000 | 958.5998463 | ||||||
cm-1 | 3696.3 | 3293.0 | 403.3 | ||||||||
eV | -26076.054 | 0.458 | -26075.596 | -26084.828 | 0.408 | -26084.420 | 8.775 | 0.050 | 8.825 | 0.000 | 26084.828 |