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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 | -3020.6851360 | -3021.0866729 | 0.4015369 | 0.0000000 | 3021.0866729 | ||||||
cm-1 | 189.8 | 179.0 | 10.8 | ||||||||
eV | -82197.023 | 0.024 | -82196.999 | -82207.949 | 0.022 | -82207.927 | 10.926 | 0.001 | 10.928 | 0.000 | 82207.949 |