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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

mPW1PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6573860     -958.9813594     0.3239734     0.0000000 958.9813594
cm-1   3662.9     3262.3     400.6      
eV -26086.394 0.454 -26085.940 -26095.210 0.404 -26094.805 8.816 0.050 8.865 0.000 26095.210
A scaling factor of 0.9466 was used for the vibrational zero-point energy (VZPE).