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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 | -857.7450832 | -858.0951802 | 0.3500969 | 0.0000000 | 858.0951802 | ||||||
cm-1 | 341.0 | 284.9 | 56.1 | ||||||||
eV | -23340.431 | 0.042 | -23340.388 | -23349.957 | 0.035 | -23349.922 | 9.527 | 0.007 | 9.534 | 0.000 | 23349.957 |