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

PBE1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3556700     -958.6637043     0.3080342     0.0000000 958.6637043
cm-1   3735.2     3333.5     401.7      
eV -26078.184 0.463 -26077.721 -26086.566 0.413 -26086.153 8.382 0.050 8.432 0.000 26086.566
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).