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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 | -138.3989663 | -138.7248048 | 0.3258385 | 0.0000000 | 138.7248048 | ||||||
cm-1 | 5761.0 | 5302.5 | 458.5 | ||||||||
eV | -3766.027 | 0.714 | -3765.313 | -3774.894 | 0.657 | -3774.236 | 8.867 | 0.057 | 8.923 | 0.000 | 3774.894 |