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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 | -138.4344195 | -138.7503877 | 0.3159682 | 0.0000000 | 138.7503877 | ||||||
cm-1 | 5711.0 | 5234.9 | 476.1 | ||||||||
eV | -3766.992 | 0.708 | -3766.284 | -3775.590 | 0.649 | -3774.941 | 8.598 | 0.059 | 8.657 | 0.000 | 3775.590 |