Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
S8 | Octasulfur | 107.9 | 107.1 | 0.8 |
S3 | Sulfur trimer | 117.4 | 114.4 | 3.0 |
HSSSH | trisulfane | 107.0 | 105.3 | 1.7 |
HSSSH | trisulfane | 106.9 | 105.3 | 1.6 |
MP2/6-31G for aSSS
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | S8 | Octasulfur | 0.8 |
Most positive difference | S3 | Sulfur trimer | 3.0 |