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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7297438     -959.0341079     0.3043642     0.0000000 959.0341079
cm-1   3716.1     3328.7     387.4      
eV -26088.363 0.461 -26087.902 -26096.645 0.413 -26096.233 8.282 0.048 8.330 0.000 26096.645
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).