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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6703634     -958.9785756     0.3082123     0.0000000 958.9785756
cm-1   3711.7     3321.8     389.8      
eV -26086.747 0.460 -26086.287 -26095.134 0.412 -26094.722 8.387 0.048 8.435 0.000 26095.134
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).