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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 | -0.4921899 | -0.6414729 | 0.1492829 | 0.0000000 | 0.6414729 | ||||||
cm-1 | 350.2 | 286.9 | 63.3 | ||||||||
eV | -13.393 | 0.043 | -13.350 | -17.455 | 0.036 | -17.420 | 4.062 | 0.008 | 4.070 | 0.000 | 17.455 |