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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 | -299.0024352 | -299.2816020 | 0.2791668 | -299.0013796 | 0.2802224 | ||||||
cm-1 | 406.0 | 362.5 | 43.5 | ||||||||
eV | -8136.270 | 0.050 | -8136.220 | -8143.867 | 0.045 | -8143.822 | 7.597 | 0.005 | 7.602 | -8136.241 | 7.625 |