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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 (Monosulfur monofluoride)

2009091E

HSEh1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.3567044     -497.7239643     0.3672599     0.0000000 497.7239643
cm-1   490.5     412.9     77.5      
eV -13533.764 0.061 -13533.703 -13543.758 0.051 -13543.707 9.994 0.010 10.003 0.000 13543.758
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).