return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4001145     -958.7058026     0.3056882     0.0000000 958.7058026
cm-1   3716.4     3339.8     376.7      
eV -26079.393 0.461 -26078.933 -26087.712 0.414 -26087.298 8.318 0.047 8.365 0.000 26087.712
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).