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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 FCO (Carbonyl fluoride)

2009091E

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -212.6420046     -212.9845465     0.3425419     0.0000000 212.9845465
cm-1   2396.5     1775.1     621.4      
eV -5786.283 0.297 -5785.986 -5795.604 0.220 -5795.384 9.321 0.077 9.398 0.000 5795.604
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).