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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=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 -953.6615121     -953.9796228     0.3181107     0.0000000 953.9796228
cm-1   3533.0     3215.6     317.4      
eV -25950.449 0.438 -25950.011 -25959.106 0.399 -25958.707 8.656 0.039 8.696 0.000 25959.106
A scaling factor of 0.952 was used for the vibrational zero-point energy (VZPE).