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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 | -958.6113694 | -958.9195674 | 0.3081979 | 0.0000000 | 958.9195674 | ||||||
cm-1 | 3727.1 | 3326.4 | 400.7 | ||||||||
eV | -26085.142 | 0.462 | -26084.680 | -26093.528 | 0.412 | -26093.116 | 8.386 | 0.050 | 8.436 | 0.000 | 26093.528 |