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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 | -15.3987113 | -15.8160572 | 0.4173459 | 0.0000000 | 15.8160572 | ||||||
cm-1 | 1768.1 | 2732.0 | -963.9 | ||||||||
eV | -419.020 | 0.219 | -418.801 | -430.377 | 0.339 | -430.038 | 11.357 | -0.120 | 11.237 | 0.000 | 430.377 |