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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 | -2575.6264331 | -2576.0550402 | 0.4286071 | 0.0000000 | 2576.0550402 | ||||||
cm-1 | 1168.8 | 1262.5 | -93.7 | ||||||||
eV | -70086.360 | 0.145 | -70086.215 | -70098.023 | 0.157 | -70097.866 | 11.663 | -0.012 | 11.651 | 0.000 | 70098.023 |