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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.7332241     -958.0311390     0.2979149     0.0000000 958.0311390
cm-1   3643.0     3293.1     349.9      
eV -26061.246 0.452 -26060.795 -26069.353 0.408 -26068.945 8.107 0.043 8.150 0.000 26069.353
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).