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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 -958.7557093     -959.0522677     0.2965584     0.0000000 959.0522677
cm-1   3710.4     3315.5     394.9      
eV -26089.070 0.460 -26088.610 -26097.139 0.411 -26096.728 8.070 0.049 8.119 0.000 26097.139
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).