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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 | -15.4460999 | -15.8608844 | 0.4147846 | 0.0000000 | 15.8608844 | ||||||
cm-1 | 1766.1 | 2750.2 | -984.1 | ||||||||
eV | -420.310 | 0.219 | -420.091 | -431.597 | 0.341 | -431.256 | 11.287 | -0.122 | 11.165 | 0.000 | 431.597 |