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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4113243     -958.7194163     0.3080920     0.0000000 958.7194163
cm-1   3759.2     3352.2     407.0      
eV -26079.698 0.466 -26079.232 -26088.082 0.416 -26087.666 8.384 0.050 8.434 0.000 26088.082
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).