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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 (Chlorine monofluoride)

2009091E

B2PLYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -559.3811274     -559.8426583     0.4615309     0.0000000 559.8426583
cm-1   450.1     378.3     71.8      
eV -15221.535 0.056 -15221.479 -15234.093 0.047 -15234.047 12.559 0.009 12.568 0.000 15234.093
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).