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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 | -896.0071321 | -896.3509597 | 0.3438275 | 0.0000000 | 896.3509597 | ||||||
cm-1 | 3832.7 | 3347.0 | 485.7 | ||||||||
eV | -24381.594 | 0.475 | -24381.119 | -24390.950 | 0.415 | -24390.535 | 9.356 | 0.060 | 9.416 | 0.000 | 24390.950 |