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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 | -2532.6636970 | -2532.9232896 | 0.2595926 | -2532.6584850 | 0.2648046 | ||||||
cm-1 | 242.6 | 187.7 | 54.9 | ||||||||
eV | -68917.284 | 0.030 | -68917.254 | -68924.348 | 0.023 | -68924.325 | 7.064 | 0.007 | 7.071 | -68917.142 | 7.206 |