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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 | -5147.6774883 | -5148.0609710 | 0.3834827 | 0.0000000 | 5148.0609710 | ||||||
cm-1 | 185.8 | 163.9 | 22.0 | ||||||||
eV | -140075.428 | 0.023 | -140075.405 | -140085.863 | 0.020 | -140085.843 | 10.435 | 0.003 | 10.438 | 0.000 | 140085.863 |