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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H5CN | ethyl cyanide | 178.8 | 178.8 | -0.0 |
C2H2N2O | Furazan | 108.9 | 109.1 | -0.2 |
C2H3NO | Nitrosoethylene | 117.1 | 117.0 | 0.1 |
B97D3/aug-cc-pVQZ for aCCN
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-0.2 | -0.15 | -0.1 | -0.05 | 0 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | 0.35 | 0.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2N2O | Furazan | -0.2 |
Most positive difference | C2H3NO | Nitrosoethylene | 0.1 |