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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 | -94.3093726 | -94.6671906 | 0.3578180 | 0.0000000 | 94.6671906 | ||||||
cm-1 | 7639.9 | 8423.1 | -783.2 | ||||||||
eV | -2566.289 | 0.947 | -2565.341 | -2576.025 | 1.044 | -2574.981 | 9.737 | -0.097 | 9.640 | 0.000 | 2576.025 |