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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

ROHF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2861.0859447     -2861.3387300     0.2527854     0.0000000 2861.3387300
cm-1   274.8     206.7     68.2      
eV -77854.108 0.034 -77854.074 -77860.987 0.026 -77860.961 6.879 0.008 6.887 0.000 77860.987
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).