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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 | -94.0661680 | -94.4415868 | 0.3754188 | 0.0000000 | 94.4415868 | ||||||
cm-1 | 7855.8 | 8408.4 | -552.6 | ||||||||
eV | -2559.671 | 0.974 | -2558.697 | -2569.886 | 1.043 | -2568.844 | 10.216 | -0.069 | 10.147 | 0.000 | 2569.886 |