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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

BLYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7417522     -959.0374780     0.2957259     0.0000000 959.0374780
cm-1   3663.7     3290.8     372.9      
eV -26088.690 0.454 -26088.236 -26096.737 0.408 -26096.329 8.047 0.046 8.093 0.000 26096.737
A scaling factor of 0.9981 was used for the vibrational zero-point energy (VZPE).