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

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.2117430     -954.5228676     0.3111246     0.0000000 954.5228676
cm-1   3722.1     3231.7     490.5      
eV -25965.422 0.461 -25964.961 -25973.888 0.401 -25973.487 8.466 0.061 8.527 0.000 25973.888
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).