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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULLultrafine/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2228535     -958.5361365     0.3132830     0.0000000 958.5361365
cm-1   3818.0     3437.7     380.3      
eV -26074.570 0.473 -26074.097 -26083.095 0.426 -26082.669 8.525 0.047 8.572 0.000 26083.095
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).