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 | 110.9 | -1.7 |
CH3SiH3 | methyl silane | 110.9 | 110.6 | 0.3 |
SiH2(CH3)2 | dimethylsilane | 110.9 | 110.8 | 0.0 |
SiH2(CH3)2 | dimethylsilane | 111.1 | 110.7 | 0.4 |
MP2/CEP-31G* for aHCSi
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-1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.600000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | Si(CH3)4 | tetramethylsilane | -1.7 |
Most positive difference | SiH2(CH3)2 | dimethylsilane | 0.4 |