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/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3761689     -958.6730747     0.2969058     0.0000000 958.6730747
cm-1   3915.0     3531.5     383.5      
eV -26078.742 0.485 -26078.256 -26086.821 0.438 -26086.383 8.079 0.048 8.127 0.000 26086.821
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).