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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 | -473.0717710 | -473.4187837 | 0.3470127 | 0.0000000 | 473.4187837 | ||||||
cm-1 | 2628.0 | 2768.0 | -140.1 | ||||||||
eV | -12872.938 | 0.326 | -12872.612 | -12882.380 | 0.343 | -12882.037 | 9.443 | -0.017 | 9.425 | 0.000 | 12882.380 |