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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 SO- (sulfur monoxide anion)

2009091E

PBE1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -467.4109539     -467.7048905     0.2939366     0.0000000 467.7048905
cm-1   536.5     528.9     7.6      
eV -12718.899 0.067 -12718.832 -12726.897 0.066 -12726.832 7.998 0.001 7.999 0.000 12726.897
A scaling factor of 0.8821 was used for the vibrational zero-point energy (VZPE).