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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 | -110.8149629 | -111.0697897 | 0.2548268 | 0.0000000 | 111.0697897 | ||||||
cm-1 | 11409.5 | 11510.9 | -101.4 | ||||||||
eV | -3015.428 | 1.415 | -3014.014 | -3022.363 | 1.427 | -3020.936 | 6.934 | -0.013 | 6.922 | 0.000 | 3022.363 |