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 | 0.1 |
SiH2(CH3)2 | dimethylsilane | 107.8 | 107.5 | 0.3 |
Si2H6 | disilane | 109.5 | 108.6 | 0.9 |
SiH2Cl2 | dichlorosilane | 111.3 | 112.6 | -1.3 |
SiH4 | Silane | 109.5 | 109.5 | -0.0 |
SiH3Cl | chlorosilane | 110.6 | 110.5 | 0.1 |
SiH3F | monofluorosilane | 110.6 | 110.5 | 0.1 |
SiH3 | Silyl radical | 110.5 | 110.7 | -0.2 |
SiH3+ | Silyl cation | 120.0 | 120.0 | -0.0 |
SiH2 | silicon dihydride | 92.0 | 93.7 | -1.7 |
HF/cc-pV(T+d)Z 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 | SiH2 | silicon dihydride | -1.7 |
Most positive difference | Si2H6 | disilane | 0.9 |