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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

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -622.2056445     -622.6659607     0.4603163     0.0000000 622.6659607
cm-1   1772.6     2498.9     -726.3      
eV -16931.077 0.220 -16930.857 -16943.602 0.310 -16943.293 12.526 -0.090 12.436 0.000 16943.602
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).