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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7547861     -959.0501404     0.2953543     0.0000000 959.0501404
cm-1   3678.1     3300.2     377.8      
eV -26089.045 0.456 -26088.588 -26097.082 0.409 -26096.672 8.037 0.047 8.084 0.000 26097.082
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).