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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7235683     -959.0398487     0.3162804     0.0000000 959.0398487
cm-1   3685.4     3284.4     401.0      
eV -26088.195 0.457 -26087.738 -26096.801 0.407 -26096.394 8.606 0.050 8.656 0.000 26096.801
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).