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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 | -138.7191313 | -139.0353531 | 0.3162218 | 0.0000000 | 139.0353531 | ||||||
cm-1 | 5714.8 | 5240.2 | 474.7 | ||||||||
eV | -3774.740 | 0.709 | -3774.031 | -3783.344 | 0.650 | -3782.695 | 8.605 | 0.059 | 8.664 | 0.000 | 3783.344 |