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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 | -138.7390159 | -139.0642653 | 0.3252494 | 0.0000000 | 139.0642653 | ||||||
cm-1 | 5722.8 | 5238.6 | 484.2 | ||||||||
eV | -3775.281 | 0.710 | -3774.571 | -3784.131 | 0.650 | -3783.482 | 8.850 | 0.060 | 8.911 | 0.000 | 3784.131 |