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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 cation)

2009091E

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2861.0483921     -2861.3202674     0.2718754     0.0000000 2861.3202674
cm-1   257.3     206.0     51.3      
eV -77853.086 0.032 -77853.054 -77860.484 0.026 -77860.459 7.398 0.006 7.404 0.000 77860.484
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).