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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 | -138.5576378 | -138.9011939 | 0.3435561 | 0.0000000 | 138.9011939 | ||||||
cm-1 | 5675.4 | 5147.0 | 528.4 | ||||||||
eV | -3770.345 | 0.704 | -3769.641 | -3779.694 | 0.638 | -3779.056 | 9.349 | 0.066 | 9.414 | 0.000 | 3779.694 |