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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CBS-Q

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7599840     -958.0650330     0.3050490     0.0000000 958.0650330
cm-1   4122.4     3195.4     927.0      
eV -26061.975 0.511 -26061.463 -26070.275 0.396 -26069.879 8.301 0.115 8.416 0.000 26070.275
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).