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

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.5350035     -958.8571886     0.3221851     0.0000000 958.8571886
cm-1   3675.7     3275.7     400.0      
eV -26083.064 0.456 -26082.608 -26091.831 0.406 -26091.425 8.767 0.050 8.817 0.000 26091.831
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).