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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 | -2849.7935721 | -2850.0602208 | 0.2666488 | 0.0000000 | 2850.0602208 | ||||||
cm-1 | 276.9 | 222.2 | 54.7 | ||||||||
eV | -77546.827 | 0.034 | -77546.792 | -77554.083 | 0.028 | -77554.055 | 7.256 | 0.007 | 7.263 | 0.000 | 77554.083 |