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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 | -534.9754743 | -535.3698969 | 0.3944227 | 0.0000000 | 535.3698969 | ||||||
cm-1 | 522.0 | 412.4 | 109.5 | ||||||||
eV | -14557.423 | 0.065 | -14557.358 | -14568.156 | 0.051 | -14568.105 | 10.733 | 0.014 | 10.746 | 0.000 | 14568.156 |