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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 | -2645.8448472 | -2646.2418208 | 0.3969736 | 0.0000000 | 2646.2418208 | ||||||
cm-1 | 379.5 | 308.8 | 70.7 | ||||||||
eV | -71997.100 | 0.047 | -71997.053 | -72007.902 | 0.038 | -72007.864 | 10.802 | 0.009 | 10.811 | 0.000 | 72007.902 |