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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 | -2151.8340055 | -2152.2418848 | 0.4078793 | 0.0000000 | 2152.2418848 | ||||||
cm-1 | 400.4 | 496.5 | -96.1 | ||||||||
eV | -58554.381 | 0.050 | -58554.331 | -58565.480 | 0.062 | -58565.419 | 11.099 | -0.012 | 11.087 | 0.000 | 58565.480 |