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 | 100.4 | 0.4 |
SiHF3 | trifluorosilane | 108.2 | 108.2 | 0.0 |
SiH2F2 | difluorosilane | 107.8 | 107.9 | -0.1 |
B1B95/Def2TZVPP for aFSiF
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.1 | -0.05 | 0 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | 0.35 | 0.4 | 0.45 | 0.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2F2 | difluorosilane | -0.1 |
Most positive difference | SiF2 | Silicon difluoride | 0.4 |