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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 | -895.1931460 | -895.5438327 | 0.3506867 | 0.0000000 | 895.5438327 | ||||||
cm-1 | 3736.8 | 3283.5 | 453.2 | ||||||||
eV | -24359.444 | 0.463 | -24358.981 | -24368.987 | 0.407 | -24368.580 | 9.543 | 0.056 | 9.599 | 0.000 | 24368.987 |