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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 |
---|---|---|---|---|
BF3 | Borane, trifluoro- | 120.0 | 120.0 | -0.0 |
BLYP/CEP-121G* for aFBF
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-0.000014 | -0.000012 | -0.00001 | -0.000008 | -0.000006 | -0.000004 | -0.000002 | 1.6940658945086E-21 | 0.000002 | 0.000004 | 0.000006 | 0.000008 | 0.00001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BF3 | Borane, trifluoro- | -0.0 |
Most positive difference | BF3 | Borane, trifluoro- | -0.0 |