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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.9652482     -954.2661497     0.3009015     0.0000000 954.2661497
cm-1   3892.4     3439.5     452.9      
eV -25958.715 0.483 -25958.232 -25966.903 0.426 -25966.476 8.188 0.056 8.244 0.000 25966.903
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).