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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 | -94.1112341 | -94.4759828 | 0.3647488 | 0.0000000 | 94.4759828 | ||||||
cm-1 | 7979.3 | 8750.3 | -771.0 | ||||||||
eV | -2560.897 | 0.989 | -2559.908 | -2570.822 | 1.085 | -2569.737 | 9.925 | -0.096 | 9.830 | 0.000 | 2570.822 |