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 |
---|---|---|---|---|
BrNO | Nitrosyl bromide | 114.5 | 114.5 | -0.0 |
CCSD(T)/aug-cc-pVDZ for aONBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.025 | -0.02 | -0.015 | -0.01 | -0.005 | 0 | 0.005 | 0.01 | 0.015 | 0.02 | 0.025 | 0.03 | 0.035 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BrNO | Nitrosyl bromide | -0.0 |
Most positive difference | BrNO | Nitrosyl bromide | -0.0 |