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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6554892     -958.9777265     0.3222372     0.0000000 958.9777265
cm-1   3602.0     3246.3     355.7      
eV -26086.343 0.447 -26085.896 -26095.111 0.402 -26094.709 8.769 0.044 8.813 0.000 26095.111
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).