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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 | -74.8042617 | -75.2081228 | 0.4038611 | 0.0000000 | 75.2081228 | ||||||
cm-1 | 586.7 | 917.8 | -331.1 | ||||||||
eV | -2035.527 | 0.073 | -2035.455 | -2046.517 | 0.114 | -2046.403 | 10.990 | -0.041 | 10.949 | 0.000 | 2046.517 |