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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 | -16.9440797 | -17.2912870 | 0.3472073 | 0.0000000 | 17.2912870 | ||||||
cm-1 | 8118.9 | 8826.0 | -707.2 | ||||||||
eV | -461.072 | 1.007 | -460.065 | -470.520 | 1.094 | -469.426 | 9.448 | -0.088 | 9.360 | 0.000 | 470.520 |