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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4142502     -958.7220693     0.3078191     0.0000000 958.7220693
cm-1   3718.5     3330.2     388.4      
eV -26079.778 0.461 -26079.317 -26088.154 0.413 -26087.741 8.376 0.048 8.424 0.000 26088.154
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).