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 | 108.4 | 1.1 |
SiH2Cl2 | dichlorosilane | 111.3 | 112.6 | -1.3 |
SiH4 | Silane | 109.5 | 109.5 | -0.0 |
SiH3Cl | chlorosilane | 110.6 | 110.2 | 0.4 |
SiH3F | monofluorosilane | 110.6 | 110.0 | 0.6 |
SiH3 | Silyl radical | 110.5 | 111.3 | -0.8 |
SiH3+ | Silyl cation | 120.0 | 120.0 | -0.0 |
SiH2F2 | difluorosilane | 114.6 | 113.8 | 0.8 |
QCISD(T)=FULL/6-31G* for aHSiH
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-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH2Cl2 | dichlorosilane | -1.3 |
Most positive difference | Si2H6 | disilane | 1.1 |