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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -952.6118731     -952.9215982     0.3097251     0.0000000 952.9215982
cm-1   3596.6     3270.0     326.5      
eV -25921.887 0.446 -25921.441 -25930.315 0.405 -25929.910 8.428 0.040 8.469 0.000 25930.315
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).