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 | 110.4 | -0.1 |
PBEPBE/3-21G* for aCSiCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.055 | -0.05 | -0.045 | -0.04 | -0.035 | -0.03 | -0.025 | -0.02 | -0.015 | -0.01 | -4.99999999999999E-03 | 6.93889390390723E-18 | 0.005 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiCl3CH3 | methyltrichlorosilane | -0.1 |
Most positive difference | SiCl3CH3 | methyltrichlorosilane | -0.1 |