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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 | -2619.7994420 | -2620.0940405 | 0.2945985 | 0.0000000 | 2620.0940405 | ||||||
cm-1 | 388.9 | 348.1 | 40.8 | ||||||||
eV | -71288.368 | 0.048 | -71288.320 | -71296.385 | 0.043 | -71296.342 | 8.016 | 0.005 | 8.021 | 0.000 | 71296.385 |