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

HSEh1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4445573     -958.7516032     0.3070459     0.0000000 958.7516032
cm-1   3710.6     3332.5     378.1      
eV -26080.603 0.460 -26080.143 -26088.958 0.413 -26088.545 8.355 0.047 8.402 0.000 26088.958
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).