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 |
---|---|---|---|---|
SiH2Cl2 | dichlorosilane | 109.0 | 108.3 | 0.7 |
SiHCl3 | Trichlorosilane | 109.5 | 109.3 | 0.2 |
SiH3Cl | chlorosilane | 108.3 | 108.2 | 0.1 |
HSiCl | Chlorosilylene | 96.9 | 94.8 | 2.1 |
mPW1PW91/6-311G** for aHSiCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH3Cl | chlorosilane | 0.1 |
Most positive difference | HSiCl | Chlorosilylene | 2.1 |