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 |
---|---|---|---|---|
CH3SiH3 | methyl silane | 110.9 | 110.9 | 0.0 |
HF/cc-pVQZ for aHCSi
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.00005 | 0 | 0.00005 | 0.0001 | 0.00015 | 0.0002 | 0.00025 | 0.0003 | 0.00035 | 0.0004 | 0.00045 | 0.0005 | 0.00055 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SiH3 | methyl silane | 0.0 |
Most positive difference | CH3SiH3 | methyl silane | 0.0 |