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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 | -559.5509356 | -560.0198153 | 0.4688796 | 0.0000000 | 560.0198153 | ||||||
cm-1 | 432.4 | 368.9 | 63.5 | ||||||||
eV | -15226.155 | 0.054 | -15226.102 | -15238.914 | 0.046 | -15238.868 | 12.759 | 0.008 | 12.767 | 0.000 | 15238.914 |