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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 | -74.7814931 | -75.2209358 | 0.4394427 | 0.0000000 | 75.2209358 | ||||||
cm-1 | 587.9 | 889.5 | -301.6 | ||||||||
eV | -2034.908 | 0.073 | -2034.835 | -2046.866 | 0.110 | -2046.755 | 11.958 | -0.037 | 11.920 | 0.000 | 2046.866 |