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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6669524     -958.9861400     0.3191876     0.0000000 958.9861400
cm-1   3659.2     3275.1     384.1      
eV -26086.654 0.454 -26086.201 -26095.340 0.406 -26094.934 8.686 0.048 8.733 0.000 26095.340
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).