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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 | -187.1231001 | -187.3967339 | 0.2736338 | 0.0000000 | 187.3967339 | ||||||
cm-1 | 4268.1 | 4131.8 | 136.3 | ||||||||
eV | -5091.879 | 0.529 | -5091.349 | -5099.324 | 0.512 | -5098.812 | 7.446 | 0.017 | 7.463 | 0.000 | 5099.324 |