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 |
---|---|---|---|---|
CH3SiH3 | methyl silane | 108.4 | 108.3 | 0.2 |
SiH2(CH3)2 | dimethylsilane | 107.8 | 107.4 | 0.4 |
Si2H6 | disilane | 109.5 | 108.5 | 1.0 |
SiH2Cl2 | dichlorosilane | 111.3 | 112.9 | -1.6 |
SiH4 | Silane | 109.5 | 109.5 | -0.0 |
SiH3Cl | chlorosilane | 110.6 | 110.6 | 0.0 |
SiH3F | monofluorosilane | 110.6 | 110.8 | -0.2 |
SiH3 | Silyl radical | 110.5 | 111.1 | -0.6 |
SiH3+ | Silyl cation | 120.0 | 120.0 | -0.0 |
SiH2F2 | difluorosilane | 114.6 | 114.9 | -0.3 |
SiH2 | silicon dihydride | 92.0 | 91.8 | 0.2 |
B3LYPultrafine/aug-cc-pVTZ for aHSiH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2Cl2 | dichlorosilane | -1.6 |
Most positive difference | Si2H6 | disilane | 1.0 |