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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 | -243.7900977 | -244.1863553 | 0.3962576 | 0.0000000 | 244.1863553 | ||||||
cm-1 | 3087.8 | 3853.1 | -765.2 | ||||||||
eV | -6633.866 | 0.383 | -6633.483 | -6644.649 | 0.478 | -6644.171 | 10.783 | -0.095 | 10.688 | 0.000 | 6644.649 |