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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 | -15.2982251 | -15.7132326 | 0.4150075 | 0.0000000 | 15.7132326 | ||||||
cm-1 | 1525.0 | 2722.0 | -1197.0 | ||||||||
eV | -416.286 | 0.189 | -416.097 | -427.579 | 0.337 | -427.241 | 11.293 | -0.148 | 11.145 | 0.000 | 427.579 |