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=FULLultrafine/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4674966     -958.7678191     0.3003225     0.0000000 958.7678191
cm-1   3899.4     3502.0     397.3      
eV -26081.227 0.483 -26080.744 -26089.399 0.434 -26088.965 8.172 0.049 8.221 0.000 26089.399
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).