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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6931522     -958.9886231     0.2954709     0.0000000 958.9886231
cm-1   3689.9     3308.8     381.0      
eV -26087.367 0.457 -26086.910 -26095.408 0.410 -26094.997 8.040 0.047 8.087 0.000 26095.408
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).