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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 | -896.3389135 | -896.6769800 | 0.3380665 | 0.0000000 | 896.6769800 | ||||||
cm-1 | 3671.8 | 3081.0 | 590.9 | ||||||||
eV | -24390.622 | 0.455 | -24390.167 | -24399.822 | 0.382 | -24399.440 | 9.199 | 0.073 | 9.273 | 0.000 | 24399.822 |