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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 | -130.0144205 | -130.3830862 | 0.3686657 | 0.0000000 | 130.3830862 | ||||||
cm-1 | 3014.3 | 3100.3 | -85.9 | ||||||||
eV | -3537.872 | 0.374 | -3537.499 | -3547.904 | 0.384 | -3547.520 | 10.032 | -0.011 | 10.021 | 0.000 | 3547.904 |