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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 (Hydrogen fluoride)

2009091E

QCISD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.7701142     -100.3515441     0.5814298     0.0000000 100.3515441
cm-1   1509.0     2006.6     -497.6      
eV -2714.883 0.187 -2714.696 -2730.704 0.249 -2730.456 15.822 -0.062 15.760 0.000 2730.704
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).