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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 | -15.4202979 | -15.8481390 | 0.4278411 | 0.0000000 | 15.8481390 | ||||||
cm-1 | 1746.7 | 2696.5 | -949.8 | ||||||||
eV | -419.608 | 0.217 | -419.391 | -431.250 | 0.334 | -430.915 | 11.642 | -0.118 | 11.524 | 0.000 | 431.250 |