Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
SiF2 | Silicon difluoride | 100.8 | 100.9 | -0.1 |
SiHF3 | trifluorosilane | 108.2 | 108.3 | -0.1 |
SiH2F2 | difluorosilane | 107.8 | 108.2 | -0.4 |
SiF3 | Silicon trifluoride radical | 109.9 | 107.9 | 2.0 |
wB97X-D/6-31G(2df,p) for aFSiF
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2F2 | difluorosilane | -0.4 |
Most positive difference | SiF3 | Silicon trifluoride radical | 2.0 |