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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 | -138.6834425 | -139.0054746 | 0.3220322 | 0.0000000 | 139.0054746 | ||||||
cm-1 | 5743.6 | 5278.3 | 465.3 | ||||||||
eV | -3773.768 | 0.712 | -3773.056 | -3782.531 | 0.654 | -3781.877 | 8.763 | 0.058 | 8.821 | 0.000 | 3782.531 |