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 |
---|---|---|---|---|
Si(CH3)4 | tetramethylsilane | 109.2 | 111.2 | -2.0 |
CH3SiH3 | methyl silane | 110.9 | 110.8 | 0.1 |
SiH2(CH3)2 | dimethylsilane | 110.9 | 111.0 | -0.2 |
SiH2(CH3)2 | dimethylsilane | 111.1 | 111.0 | 0.1 |
mPW1PW91/6-31G(2df,p) for aHCSi
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | 0.200000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | Si(CH3)4 | tetramethylsilane | -2.0 |
Most positive difference | SiH2(CH3)2 | dimethylsilane | 0.1 |