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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 | -289.3102453 | -289.6001765 | 0.2899312 | 0.0000000 | 289.6001765 | ||||||
cm-1 | 1103.0 | 1043.6 | 59.4 | ||||||||
eV | -7872.532 | 0.137 | -7872.395 | -7880.422 | 0.129 | -7880.292 | 7.889 | 0.007 | 7.897 | 0.000 | 7880.422 |