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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 anion)

2009091E

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -794.9849251     -795.3157029     0.3307778     0.0000000 795.3157029
cm-1   385.0     334.5     50.5      
eV -21632.640 0.048 -21632.592 -21641.641 0.041 -21641.599 9.001 0.006 9.007 0.000 21641.641
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).