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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 | -129.9463112 | -130.3174619 | 0.3711507 | 0.0000000 | 130.3174619 | ||||||
cm-1 | 4155.0 | 2905.3 | 1249.7 | ||||||||
eV | -3536.019 | 0.515 | -3535.504 | -3546.118 | 0.360 | -3545.758 | 10.100 | 0.155 | 10.254 | 0.000 | 3546.118 |