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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 | -2.2676583 | -2.5401688 | 0.2725105 | 0.0000000 | 2.5401688 | ||||||
cm-1 | 372.3 | 716.9 | -344.7 | ||||||||
eV | -61.706 | 0.046 | -61.660 | -69.122 | 0.089 | -69.033 | 7.415 | -0.043 | 7.373 | 0.000 | 69.122 |