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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 | -138.4296932 | -138.7435146 | 0.3138213 | 0.0000000 | 138.7435146 | ||||||
cm-1 | 5855.6 | 5358.1 | 497.5 | ||||||||
eV | -3766.864 | 0.726 | -3766.138 | -3775.403 | 0.664 | -3774.739 | 8.540 | 0.062 | 8.601 | 0.000 | 3775.403 |