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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 | -5122.6305482 | 0.3798589 | 0.0000000 | 5122.6305482 | ||||||
cm-1 | 144.6 | 145.1 | -0.5 | ||||||||
eV | -139383.530 | 0.018 | -139383.512 | -139393.866 | 0.018 | -139393.848 | 10.336 | -0.000 | 10.336 | 0.000 | 139393.866 |