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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 | -2534.8026707 | -2535.0757299 | 0.2730592 | 0.0000000 | 2535.0757299 | ||||||
cm-1 | 235.3 | 183.7 | 51.7 | ||||||||
eV | -68975.488 | 0.029 | -68975.459 | -68982.919 | 0.023 | -68982.896 | 7.430 | 0.006 | 7.437 | 0.000 | 68982.919 |