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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7940916     -959.1033601     0.3092685     0.0000000 959.1033601
cm-1   3699.6     3310.5     389.1      
eV -26090.114 0.459 -26089.655 -26098.530 0.410 -26098.119 8.416 0.048 8.464 0.000 26098.530
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).