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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 | -15.2954152 | -15.7121577 | 0.4167424 | 0.0000000 | 15.7121577 | ||||||
cm-1 | 1659.4 | 2745.8 | -1086.4 | ||||||||
eV | -416.209 | 0.206 | -416.004 | -427.550 | 0.340 | -427.209 | 11.340 | -0.135 | 11.205 | 0.000 | 427.550 |