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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 | -5150.6647950 | -5151.0420788 | 0.3772838 | 0.0000000 | 5151.0420788 | ||||||
cm-1 | 170.9 | 151.3 | 19.5 | ||||||||
eV | -140156.717 | 0.021 | -140156.696 | -140166.983 | 0.019 | -140166.965 | 10.266 | 0.002 | 10.269 | 0.000 | 140166.983 |