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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 | 1572.5 | 2766.9 | -1194.4 | ||||||||
eV | -416.037 | 0.195 | -415.842 | -427.294 | 0.343 | -426.951 | 11.257 | -0.148 | 11.109 | 0.000 | 427.294 |