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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 | -75.8646599 | -76.3223731 | 0.4577132 | 0.0000000 | 76.3223731 | ||||||
cm-1 | 3978.2 | 4516.5 | -538.4 | ||||||||
eV | -2064.382 | 0.493 | -2063.889 | -2076.837 | 0.560 | -2076.277 | 12.455 | -0.067 | 12.388 | 0.000 | 2076.837 |