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 | 108.4 | 0.6 |
SiH3Cl | chlorosilane | 108.3 | 108.5 | -0.2 |
HSiCl | Chlorosilylene | 96.9 | 94.5 | 2.4 |
PBEPBE/6-311+G(3df,2p) for aHSiCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH3Cl | chlorosilane | -0.2 |
Most positive difference | HSiCl | Chlorosilylene | 2.4 |