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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 | -15.2890742 | -15.7027622 | 0.4136880 | 0.0000000 | 15.7027622 | ||||||
cm-1 | 1561.3 | 2747.2 | -1185.9 | ||||||||
eV | -416.037 | 0.194 | -415.843 | -427.294 | 0.341 | -426.953 | 11.257 | -0.147 | 11.110 | 0.000 | 427.294 |