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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 | -129.4627448 | -129.8133672 | 0.3506224 | 0.0000000 | 129.8133672 | ||||||
cm-1 | 3252.4 | 3483.5 | -231.1 | ||||||||
eV | -3522.860 | 0.403 | -3522.457 | -3532.401 | 0.432 | -3531.969 | 9.541 | -0.029 | 9.512 | 0.000 | 3532.401 |