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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 | -168.4911913 | -168.6822093 | 0.1910181 | 0.0000000 | 168.6822093 | ||||||
cm-1 | 101.4 | 116.1 | -14.7 | ||||||||
eV | -4584.878 | 0.013 | -4584.866 | -4590.076 | 0.014 | -4590.062 | 5.198 | -0.002 | 5.196 | 0.000 | 4590.076 |