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 | 93.1 | 7.7 |
SiHF3 | trifluorosilane | 108.2 | 107.6 | 0.6 |
SiH2F2 | difluorosilane | 107.8 | 106.6 | 1.1 |
SiF3 | Silicon trifluoride radical | 109.9 | 102.5 | 7.5 |
B3PW91/STO-3G for aFSiF
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-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 | 0.6 |
Most positive difference | SiF2 | Silicon difluoride | 7.7 |