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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 | -896.4797835 | -896.8650248 | 0.3852413 | 0.0000000 | 896.8650248 | ||||||
cm-1 | 3461.1 | 2815.6 | 645.5 | ||||||||
eV | -24394.456 | 0.429 | -24394.026 | -24404.938 | 0.349 | -24404.589 | 10.483 | 0.080 | 10.563 | 0.000 | 24404.938 |