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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

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -622.1738611     -622.6461245     0.4722634     0.0000000 622.6461245
cm-1   3267.0     2605.0     662.0      
eV -16930.212 0.405 -16929.807 -16943.063 0.323 -16942.740 12.851 0.082 12.933 0.000 16943.063
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).