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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 | -896.6035328 | -896.9628543 | 0.3593216 | 0.0000000 | 896.9628543 | ||||||
cm-1 | 3796.1 | 3221.2 | 574.8 | ||||||||
eV | -24397.823 | 0.471 | -24397.352 | -24407.601 | 0.399 | -24407.201 | 9.778 | 0.071 | 9.849 | 0.000 | 24407.601 |