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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 S2+ (sulfur diatomic cation)

2009091E

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -795.9024140     -796.2602638     0.3578499     0.0000000 796.2602638
cm-1   400.9     345.4     55.4      
eV -21657.606 0.050 -21657.556 -21667.344 0.043 -21667.301 9.738 0.007 9.744 0.000 21667.344
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).