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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 SiBr (Silicon monobromide)

2009091E

B2PLYP=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2862.8598886     -2863.1245378     0.2646492     0.0000000 2863.1245378
cm-1   249.7     194.3     55.3      
eV -77902.379 0.031 -77902.348 -77909.581 0.024 -77909.557 7.201 0.007 7.208 0.000 77909.581
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).