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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.0507481     -953.3428300     0.2920819     0.0000000 953.3428300
cm-1   3754.8     3343.8     411.0      
eV -25933.830 0.466 -25933.364 -25941.778 0.415 -25941.363 7.948 0.051 7.999 0.000 25941.778
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).