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 |
---|---|---|---|---|
OPCl | Phosphorus oxychloride | 110.0 | 110.0 | -0.0 |
mPW1PW91/aug-cc-pV(T+d)Z for aOPCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.002 | -0.0018 | -0.0016 | -0.0014 | -0.0012 | -0.001 | -0.0008 | -0.0006 | -0.0004 | -0.0002 | -4.33680868994202E-19 | 0.0002 | 0.0004 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | OPCl | Phosphorus oxychloride | -0.0 |
Most positive difference | OPCl | Phosphorus oxychloride | -0.0 |