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 |
---|---|---|---|---|
HOBr | Hypobromous acid | 102.3 | 102.4 | -0.1 |
PBEPBE/aug-cc-pVTZ for aHOBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.055 | -0.05 | -0.045 | -0.04 | -0.035 | -0.03 | -0.025 | -0.02 | -0.015 | -0.01 | -4.99999999999999E-03 | 6.93889390390723E-18 | 0.005 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HOBr | Hypobromous acid | -0.1 |
Most positive difference | HOBr | Hypobromous acid | -0.1 |