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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 SO2- (Sulfur dioxide anion)

2009091E

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -547.8412503     -548.2716392     0.4303889     0.0000000 548.2716392
cm-1   1275.6     1392.9     -117.3      
eV -14907.519 0.158 -14907.360 -14919.230 0.173 -14919.057 11.711 -0.015 11.697 0.000 14919.230
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).