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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 | 596.4 | 932.9 | -336.6 | ||||||||
eV | -2035.527 | 0.074 | -2035.454 | -2046.517 | 0.116 | -2046.401 | 10.990 | -0.042 | 10.948 | 0.000 | 2046.517 |