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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 | -25.8390876 | -26.2384500 | 0.3993623 | 0.0000000 | 26.2384500 | ||||||
cm-1 | 163.0 | 140.5 | 22.6 | ||||||||
eV | -703.117 | 0.020 | -703.097 | -713.985 | 0.017 | -713.967 | 10.867 | 0.003 | 10.870 | 0.000 | 713.985 |