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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 | -341.1124185 | -341.4995088 | 0.3870903 | 0.0000000 | 341.4995088 | ||||||
cm-1 | 2644.4 | 2648.5 | -4.2 | ||||||||
eV | -9282.141 | 0.328 | -9281.813 | -9292.674 | 0.328 | -9292.346 | 10.533 | -0.001 | 10.533 | 0.000 | 9292.674 |