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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7537312     -958.0485336     0.2948024     0.0000000 958.0485336
cm-1   3749.3     3381.2     368.1      
eV -26061.804 0.465 -26061.340 -26069.826 0.419 -26069.407 8.022 0.046 8.068 0.000 26069.826
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).