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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 | -6287.5739301 | -6287.8820259 | 0.3080958 | 0.0000000 | 6287.8820259 | ||||||
cm-1 | 4066.5 | 3949.9 | 116.6 | ||||||||
eV | -171093.588 | 0.504 | -171093.084 | -171101.971 | 0.490 | -171101.482 | 8.384 | 0.014 | 8.398 | 0.000 | 171101.971 |