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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULLultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.6615121     -953.9796245     0.3181124     0.0000000 953.9796245
cm-1   3711.2     3376.7     334.5      
eV -25950.449 0.460 -25949.989 -25959.106 0.419 -25958.687 8.656 0.041 8.698 0.000 25959.106
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).