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 |
---|---|---|---|---|
SiHF3 | trifluorosilane | 110.7 | 112.4 | -1.7 |
SiH3F | monofluorosilane | 108.3 | 106.9 | 1.4 |
HSiF | fluorosilylene | 96.9 | 94.0 | 2.9 |
HF/CEP-31G for aHSiF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiHF3 | trifluorosilane | -1.7 |
Most positive difference | HSiF | fluorosilylene | 2.9 |