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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.0221971     -954.3524501     0.3302529     0.0000000 954.3524501
cm-1   3763.9     3393.2     370.8      
eV -25960.264 0.467 -25959.798 -25969.251 0.421 -25968.830 8.987 0.046 9.033 0.000 25969.251
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).