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 |
---|---|---|---|---|
AsH3 | Arsine | 92.1 | 92.1 | -0.0 |
PBE1PBE/aug-cc-pVTZ for aHAsH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.012 | -0.011 | -0.01 | -0.009 | -0.008 | -0.007 | -0.006 | -0.005 | -0.004 | -0.003 | -0.002 | -0.001 | -3.46944695195361E-18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | AsH3 | Arsine | -0.0 |
Most positive difference | AsH3 | Arsine | -0.0 |