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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 | -342.0851387 | -342.4533921 | 0.3682533 | 0.0000000 | 342.4533921 | ||||||
cm-1 | 2901.9 | 2841.4 | 60.5 | ||||||||
eV | -9308.610 | 0.360 | -9308.250 | -9318.631 | 0.352 | -9318.278 | 10.021 | 0.008 | 10.028 | 0.000 | 9318.631 |