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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 | -15.4822924 | -15.9023340 | 0.4200416 | 0.0000000 | 15.9023340 | ||||||
cm-1 | 1860.5 | 2760.7 | -900.2 | ||||||||
eV | -421.295 | 0.231 | -421.064 | -432.725 | 0.342 | -432.382 | 11.430 | -0.112 | 11.318 | 0.000 | 432.725 |