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 |
---|---|---|---|---|
Si2H6 | disilane | 109.5 | 108.7 | 0.8 |
SiH2Cl2 | dichlorosilane | 111.3 | 113.7 | -2.4 |
SiH4 | Silane | 109.5 | 109.5 | -0.0 |
SiH3Cl | chlorosilane | 110.6 | 111.0 | -0.4 |
SiH3F | monofluorosilane | 110.6 | 111.2 | -0.5 |
SiH3 | Silyl radical | 110.5 | 111.2 | -0.7 |
SiH3+ | Silyl cation | 120.0 | 120.0 | 0.0 |
SiH2F2 | difluorosilane | 114.6 | 115.6 | -1.0 |
QCISD/aug-cc-pVDZ for aHSiH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2Cl2 | dichlorosilane | -2.4 |
Most positive difference | Si2H6 | disilane | 0.8 |