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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7572006     -959.0539740     0.2967734     0.0000000 959.0539740
cm-1   3693.3     3300.5     392.8      
eV -26089.110 0.458 -26088.652 -26097.186 0.409 -26096.777 8.076 0.049 8.124 0.000 26097.186
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).