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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 | -895.6768914 | -896.0425963 | 0.3657049 | 0.0000000 | 896.0425963 | ||||||
cm-1 | 3699.8 | 3235.7 | 464.0 | ||||||||
eV | -24372.608 | 0.459 | -24372.149 | -24382.559 | 0.401 | -24382.158 | 9.951 | 0.058 | 10.009 | 0.000 | 24382.559 |