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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4462334     -958.7506967     0.3044633     0.0000000 958.7506967
cm-1   3711.1     3318.3     392.8      
eV -26080.648 0.460 -26080.188 -26088.933 0.411 -26088.522 8.285 0.049 8.334 0.000 26088.933
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).