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 | 93.0 | 7.7 |
SiHF3 | trifluorosilane | 108.2 | 107.7 | 0.5 |
SiH2F2 | difluorosilane | 107.8 | 106.7 | 1.0 |
SiF3 | Silicon trifluoride radical | 109.9 | 101.8 | 8.2 |
PBEPBE/STO-3G for aFSiF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiHF3 | trifluorosilane | 0.5 |
Most positive difference | SiF3 | Silicon trifluoride radical | 8.2 |