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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 | -5122.2506892 | -5122.6305424 | 0.3798532 | 0.0000000 | 5122.6305424 | ||||||
cm-1 | 137.7 | 138.0 | -0.3 | ||||||||
eV | -139383.530 | 0.017 | -139383.513 | -139393.866 | 0.017 | -139393.849 | 10.336 | -0.000 | 10.336 | 0.000 | 139393.866 |