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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 | -15.4715629 | -15.8878933 | 0.4163304 | 0.0000000 | 15.8878933 | ||||||
cm-1 | 1807.8 | 2741.9 | -934.1 | ||||||||
eV | -421.003 | 0.224 | -420.779 | -432.332 | 0.340 | -431.992 | 11.329 | -0.116 | 11.213 | 0.000 | 432.332 |