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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

M06-2X/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7077388     -959.0163126     0.3085738     0.0000000 959.0163126
cm-1   3682.9     3257.9     425.1      
eV -26087.764 0.457 -26087.308 -26096.161 0.404 -26095.757 8.397 0.053 8.449 0.000 26096.161
A scaling factor of 0.9462 was used for the vibrational zero-point energy (VZPE).