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 |
---|---|---|---|---|
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 122.0 | 121.7 | 0.3 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 87.0 | 90.7 | -3.7 |
CCD/6-31G* for aClAlCl
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | -3.7 |
Most positive difference | Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 0.3 |