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 |
---|---|---|---|---|
C2H5Br | Ethyl bromide | 111.0 | 111.0 | -0.0 |
MP4/3-21G for aCCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.009 | -0.008 | -0.007 | -0.006 | -0.005 | -0.004 | -0.003 | -0.002 | -0.001 | 0 | 9.99999999999999E-04 | 0.002 | 0.003 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5Br | Ethyl bromide | -0.0 |
Most positive difference | C2H5Br | Ethyl bromide | -0.0 |