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

HF/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 -957.1086124     -957.4113981     0.3027857     0.0000000 957.4113981
cm-1   3702.1     3361.6     340.5      
eV -26044.250 0.459 -26043.791 -26052.489 0.417 -26052.072 8.239 0.042 8.281 0.000 26052.489
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).