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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 | -130.1111961 | -130.4814619 | 0.3702657 | 0.0000000 | 130.4814619 | ||||||
cm-1 | 3046.7 | 3124.3 | -77.6 | ||||||||
eV | -3540.506 | 0.378 | -3540.128 | -3550.581 | 0.387 | -3550.194 | 10.075 | -0.010 | 10.066 | 0.000 | 3550.581 |