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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4219623     -958.7194463     0.2974840     0.0000000 958.7194463
cm-1   3692.3     3340.1     352.1      
eV -26079.988 0.458 -26079.530 -26088.083 0.414 -26087.669 8.095 0.044 8.139 0.000 26088.083
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).