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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4559643     -958.7561309     0.3001666     0.0000000 958.7561309
cm-1   3692.8     3334.3     358.5      
eV -26080.913 0.458 -26080.455 -26089.081 0.413 -26088.668 8.168 0.044 8.212 0.000 26089.081
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).