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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 | -15.2461289 | -15.6519867 | 0.4058578 | 0.0000000 | 15.6519867 | ||||||
cm-1 | 1799.1 | 2894.8 | -1095.7 | ||||||||
eV | -414.868 | 0.223 | -414.645 | -425.912 | 0.359 | -425.553 | 11.044 | -0.136 | 10.908 | 0.000 | 425.912 |