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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 | -175.4327952 | -175.7484383 | 0.3156430 | 0.0000000 | 175.7484383 | ||||||
cm-1 | 58.1 | 130.4 | -72.3 | ||||||||
eV | -4773.769 | 0.007 | -4773.762 | -4782.358 | 0.016 | -4782.342 | 8.589 | -0.009 | 8.580 | 0.000 | 4782.358 |