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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 | -136.8342981 | -137.1018036 | 0.2675055 | 0.0000000 | 137.1018036 | ||||||
cm-1 | 5229.5 | 5144.6 | 84.9 | ||||||||
eV | -3723.451 | 0.648 | -3722.802 | -3730.730 | 0.638 | -3730.092 | 7.279 | 0.011 | 7.290 | 0.000 | 3730.730 |