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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 | -107.0343631 | -107.4336499 | 0.3992868 | 0.0000000 | 107.4336499 | ||||||
cm-1 | 128.4 | 433.0 | -304.7 | ||||||||
eV | -2912.553 | 0.016 | -2912.537 | -2923.418 | 0.054 | -2923.365 | 10.865 | -0.038 | 10.827 | 0.000 | 2923.418 |