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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 | -405.4120453 | -405.6974607 | 0.2854154 | 0.0000000 | 405.6974607 | ||||||
cm-1 | 155.7 | 271.2 | -115.5 | ||||||||
eV | -11031.823 | 0.019 | -11031.803 | -11039.589 | 0.034 | -11039.556 | 7.767 | -0.014 | 7.752 | 0.000 | 11039.589 |