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 |
---|---|---|---|---|
SiHF3 | trifluorosilane | 108.2 | 108.3 | -0.0 |
B2PLYP=FULLultrafine/aug-cc-p(Q+d)Z for aFSiF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.045 | -0.04 | -0.035 | -0.03 | -0.025 | -0.02 | -0.015 | -0.01 | -0.005 | 0 | 0.005 | 0.01 | 0.015 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiHF3 | trifluorosilane | -0.0 |
Most positive difference | SiHF3 | trifluorosilane | -0.0 |