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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 | -15.2965922 | -15.7128584 | 0.4162661 | 0.0000000 | 15.7128584 | ||||||
cm-1 | 1635.0 | 2700.1 | -1065.1 | ||||||||
eV | -416.241 | 0.203 | -416.039 | -427.569 | 0.335 | -427.234 | 11.327 | -0.132 | 11.195 | 0.000 | 427.569 |