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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 anion)

2009091E

PBEPBEultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.3117027     -497.6851524     0.3734498     0.0000000 497.6851524
cm-1   466.0     387.7     78.3      
eV -13532.540 0.058 -13532.482 -13542.702 0.048 -13542.654 10.162 0.010 10.172 0.000 13542.702
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).