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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 S3+ (Sulfur trimer cation)

2009091E

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1190.9167682     -1191.2950310     0.3782628     0.0000000 1191.2950310
cm-1   523.9     605.0     -81.1      
eV -32406.493 0.065 -32406.428 -32416.786 0.075 -32416.711 10.293 -0.010 10.283 0.000 32416.786
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).