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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 | -75.2178317 | -75.6231938 | 0.4053621 | 0.0000000 | 75.6231938 | ||||||
cm-1 | 611.1 | 884.9 | -273.8 | ||||||||
eV | -2046.781 | 0.076 | -2046.706 | -2057.812 | 0.110 | -2057.702 | 11.030 | -0.034 | 10.997 | 0.000 | 2057.812 |