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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 | -75.2904703 | -75.6605705 | 0.3701002 | 0.0000000 | 75.6605705 | ||||||
cm-1 | 664.8 | 937.9 | -273.2 | ||||||||
eV | -2048.758 | 0.082 | -2048.675 | -2058.829 | 0.116 | -2058.713 | 10.071 | -0.034 | 10.037 | 0.000 | 2058.829 |