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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 | -137.5341682 | -137.8468305 | 0.3126623 | 0.0000000 | 137.8468305 | ||||||
cm-1 | 5775.2 | 5336.7 | 438.5 | ||||||||
eV | -3742.495 | 0.716 | -3741.779 | -3751.003 | 0.662 | -3750.341 | 8.508 | 0.054 | 8.562 | 0.000 | 3751.003 |