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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 ClF (Chlorine monofluoride)

2009091E

QCISD(T)=FULL/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 -558.7932311     -559.2544964     0.4612653     0.0000000 559.2544964
cm-1   415.4     365.3     50.0      
eV -15205.537 0.051 -15205.486 -15218.089 0.045 -15218.043 12.552 0.006 12.558 0.000 15218.089
A scaling factor of 0.9701 was used for the vibrational zero-point energy (VZPE).