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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 | -322.6955014 | -323.2089338 | 0.5134324 | -322.6008739 | 0.6080599 | ||||||
cm-1 | 2101.0 | 2609.7 | -508.7 | ||||||||
eV | -8780.991 | 0.260 | -8780.731 | -8794.962 | 0.324 | -8794.639 | 13.971 | -0.063 | 13.908 | -8778.416 | 16.546 |