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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 | -76.7171407 | -77.1263703 | 0.4092296 | 0.0000000 | 77.1263703 | ||||||
cm-1 | 5232.1 | 5337.6 | -105.5 | ||||||||
eV | -2087.580 | 0.649 | -2086.931 | -2098.715 | 0.662 | -2098.053 | 11.136 | -0.013 | 11.123 | 0.000 | 2098.715 |