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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 | -138.7397819 | -139.0692547 | 0.3294729 | 0.0000000 | 139.0692547 | ||||||
cm-1 | 5736.0 | 5244.4 | 491.6 | ||||||||
eV | -3775.301 | 0.711 | -3774.590 | -3784.267 | 0.650 | -3783.617 | 8.965 | 0.061 | 9.026 | 0.000 | 3784.267 |