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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 | -138.5783952 | -138.9026690 | 0.3242739 | 0.0000000 | 138.9026690 | ||||||
cm-1 | 5743.4 | 5244.3 | 499.1 | ||||||||
eV | -3770.910 | 0.712 | -3770.198 | -3779.734 | 0.650 | -3779.084 | 8.824 | 0.062 | 8.886 | 0.000 | 3779.734 |