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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8601323     -959.1612735     0.3011412     0.0000000 959.1612735
cm-1   3714.0     3328.5     385.5      
eV -26091.911 0.460 -26091.451 -26100.106 0.413 -26099.693 8.194 0.048 8.242 0.000 26100.106
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).