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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6995659     -958.0020237     0.3024578     0.0000000 958.0020237
cm-1   3659.8     3293.2     366.7      
eV -26060.331 0.454 -26059.877 -26068.561 0.408 -26068.153 8.230 0.045 8.276 0.000 26068.561
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).