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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 NaF (sodium fluoride)

2009091E

mPW1PW91/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 -261.8301758     -262.1878426     0.3576668     0.0000000 262.1878426
cm-1   65.9     252.2     -186.3      
eV -7124.761 0.008 -7124.753 -7134.494 0.031 -7134.463 9.733 -0.023 9.710 0.000 7134.494
A scaling factor of 0.9581 was used for the vibrational zero-point energy (VZPE).