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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 | -138.5976519 | -138.9214311 | 0.3237792 | 0.0000000 | 138.9214311 | ||||||
cm-1 | 5686.0 | 5198.9 | 487.0 | ||||||||
eV | -3771.434 | 0.705 | -3770.729 | -3780.244 | 0.645 | -3779.600 | 8.810 | 0.060 | 8.871 | 0.000 | 3780.244 |