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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 |
---|---|---|---|---|
C4H5N | Pyrrole | 107.7 | 107.5 | 0.2 |
C3H3NO | Oxazole | 109.1 | 109.3 | -0.2 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
LSDA/6-31G** 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 | C3H3NO | Oxazole | -0.2 |
Most positive difference | C4H5N | Pyrrole | 0.2 |