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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBEultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.6263527     -953.9401967     0.3138440     0.0000000 953.9401967
cm-1   3581.1     3240.8     340.3      
eV -25949.493 0.444 -25949.049 -25958.033 0.402 -25957.631 8.540 0.042 8.582 0.000 25958.033
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).