Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
SiCl3CH3 | methyltrichlorosilane | 110.3 | 110.8 | -0.5 |
M06-2X/TZVP for aCSiCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.55 | -0.5 | -0.45 | -0.4 | -0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -9.99999999999999E-02 | -4.99999999999999E-02 | 1.11022302462516E-16 | 5.00000000000002E-02 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiCl3CH3 | methyltrichlorosilane | -0.5 |
Most positive difference | SiCl3CH3 | methyltrichlorosilane | -0.5 |