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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 | -26.1718368 | -26.6122447 | 0.4404079 | 0.0000000 | 26.6122447 | ||||||
cm-1 | 4496.1 | 5545.4 | -1049.3 | ||||||||
eV | -712.172 | 0.557 | -711.614 | -724.156 | 0.688 | -723.468 | 11.984 | -0.130 | 11.854 | 0.000 | 724.156 |