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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 | -15.4533005 | -15.8732497 | 0.4199492 | 0.0000000 | 15.8732497 | ||||||
cm-1 | 1798.6 | 2761.5 | -962.9 | ||||||||
eV | -420.506 | 0.223 | -420.283 | -431.933 | 0.342 | -431.591 | 11.427 | -0.119 | 11.308 | 0.000 | 431.933 |