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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 | -169.6693056 | -170.0838250 | 0.4145194 | 0.0000000 | 170.0838250 | ||||||
cm-1 | 10878.1 | 10514.6 | 363.5 | ||||||||
eV | -4616.937 | 1.349 | -4615.588 | -4628.216 | 1.304 | -4626.913 | 11.280 | 0.045 | 11.325 | 0.000 | 4628.216 |