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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6813113     -958.9900791     0.3087678     0.0000000 958.9900791
cm-1   3722.6     3336.7     385.9      
eV -26087.045 0.462 -26086.584 -26095.447 0.414 -26095.033 8.402 0.048 8.450 0.000 26095.447
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).