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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 | -15.4229368 | -15.8515406 | 0.4286037 | 0.0000000 | 15.8515406 | ||||||
cm-1 | 1791.5 | 2721.9 | -930.4 | ||||||||
eV | -419.679 | 0.222 | -419.457 | -431.342 | 0.337 | -431.005 | 11.663 | -0.115 | 11.548 | 0.000 | 431.342 |