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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 |
PBE1PBE/CEP-121G* for aFBF
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| -0.000006 | -0.0000055 | -0.000005 | -0.0000045 | -0.000004 | -0.0000035 | -0.000003 | -0.0000025 | -0.000002 | -0.0000015 | -0.000001 | -5.00000000000001E-07 | -8.470329472543E-22 | ||||||||||||||||||||||||||||
| 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 |