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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 | -376.9387028 | -377.3335083 | 0.3948055 | 0.0000000 | 377.3335083 | ||||||
cm-1 | 465.6 | 571.3 | -105.7 | ||||||||
eV | -10257.024 | 0.058 | -10256.966 | -10267.767 | 0.071 | -10267.696 | 10.743 | -0.013 | 10.730 | 0.000 | 10267.767 |