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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 SF+ (sulfur monofluoride cation)

2009091E

PBEPBEultrafine/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.3433403     -497.7170421     0.3737018     0.0000000 497.7170421
cm-1   469.3     395.4     73.8      
eV -13533.401 0.058 -13533.342 -13543.569 0.049 -13543.520 10.169 0.009 10.178 0.000 13543.569
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).