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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8141176     -959.1099455     0.2958279     0.0000000 959.1099455
cm-1   3706.4     3327.6     378.8      
eV -26090.659 0.460 -26090.199 -26098.709 0.413 -26098.296 8.050 0.047 8.097 0.000 26098.709
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).