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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7723610     -958.0694668     0.2971058     0.0000000 958.0694668
cm-1   3752.7     3391.6     361.1      
eV -26062.311 0.465 -26061.846 -26070.396 0.421 -26069.976 8.085 0.045 8.129 0.000 26070.396
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).