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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 | -130.1165985 | -130.4844775 | 0.3678791 | 0.0000000 | 130.4844775 | ||||||
cm-1 | 2902.8 | 2976.2 | -73.4 | ||||||||
eV | -3540.653 | 0.360 | -3540.293 | -3550.663 | 0.369 | -3550.294 | 10.010 | -0.009 | 10.001 | 0.000 | 3550.663 |