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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 SO3 (Sulfur trioxide)

2009091E

MP2=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -622.2391075     -622.6936460     0.4545385     0.0000000 622.6936460
cm-1   2989.5     2469.9     519.6      
eV -16931.987 0.371 -16931.617 -16944.356 0.306 -16944.050 12.369 0.064 12.433 0.000 16944.356
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).