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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 | -138.6848620 | -139.0177680 | 0.3329060 | 0.0000000 | 139.0177680 | ||||||
cm-1 | 5917.4 | 5430.3 | 487.1 | ||||||||
eV | -3773.807 | 0.734 | -3773.073 | -3782.866 | 0.673 | -3782.193 | 9.059 | 0.060 | 9.119 | 0.000 | 3782.866 |