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 |
---|---|---|---|---|
H2S2 | Disulfane | 97.9 | 97.9 | -0.0 |
CCSD(T)=FULL/aug-cc-pCVTZ for aHSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.01 | -0.009 | -0.008 | -0.007 | -0.006 | -0.005 | -0.004 | -0.003 | -0.002 | -0.001 | -1.73472347597681E-18 | 9.99999999999997E-04 | 0.002 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2S2 | Disulfane | -0.0 |
Most positive difference | H2S2 | Disulfane | -0.0 |