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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 (Silicon monobromide)

2009091E

B3LYPultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2860.9172826     -2861.1885107     0.2712281     0.0000000 2861.1885107
cm-1   250.6     198.4     52.2      
eV -77849.518 0.031 -77849.487 -77856.899 0.025 -77856.874 7.380 0.006 7.387 0.000 77856.899
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).