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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3654815     -958.6621896     0.2967081     0.0000000 958.6621896
cm-1   3726.0     3361.9     364.1      
eV -26078.451 0.462 -26077.989 -26086.525 0.417 -26086.108 8.074 0.045 8.119 0.000 26086.525
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).