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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 | -74.3012314 | -74.6675845 | 0.3663531 | 0.0000000 | 74.6675845 | ||||||
cm-1 | 587.6 | 883.4 | -295.9 | ||||||||
eV | -2021.839 | 0.073 | -2021.766 | -2031.808 | 0.110 | -2031.699 | 9.969 | -0.037 | 9.932 | 0.000 | 2031.808 |