return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4351967     -958.7371942     0.3019974     0.0000000 958.7371942
cm-1   3693.5     3337.0     356.5      
eV -26080.348 0.458 -26079.890 -26088.566 0.414 -26088.152 8.218 0.044 8.262 0.000 26088.566
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).