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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

mPW1PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7338227     -959.0413976     0.3075749     0.0000000 959.0413976
cm-1   3725.9     3329.9     396.1      
eV -26088.474 0.462 -26088.012 -26096.844 0.413 -26096.431 8.370 0.049 8.419 0.000 26096.844
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).