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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 | -2398.2321202 | -2398.5726782 | 0.3405580 | 0.0000000 | 2398.5726782 | ||||||
cm-1 | 2631.4 | 2683.8 | -52.4 | ||||||||
eV | -65259.215 | 0.326 | -65258.889 | -65268.482 | 0.333 | -65268.149 | 9.267 | -0.006 | 9.261 | 0.000 | 65268.482 |