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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7443197     -958.0456136     0.3012939     0.0000000 958.0456136
cm-1   3693.5     3359.1     334.4      
eV -26061.548 0.458 -26061.090 -26069.747 0.416 -26069.330 8.199 0.041 8.240 0.000 26069.747
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).