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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 | -896.8748391 | -897.2390936 | 0.3642545 | 0.0000000 | 897.2390936 | ||||||
cm-1 | 3622.0 | 3079.8 | 542.1 | ||||||||
eV | -24405.206 | 0.449 | -24404.756 | -24415.117 | 0.382 | -24414.736 | 9.912 | 0.067 | 9.979 | 0.000 | 24415.117 |