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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYPultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7912592     -959.0996332     0.3083741     0.0000000 959.0996332
cm-1   3729.3     3325.7     403.6      
eV -26090.037 0.462 -26089.575 -26098.428 0.412 -26098.016 8.391 0.050 8.441 0.000 26098.428
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).