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 |
---|---|---|---|---|
BF3 | Borane, trifluoro- | 120.0 | 120.0 | -0.0 |
QCISD(T)/aug-cc-pVQZ for aFBF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.00000012 | -0.00000011 | -0.0000001 | -0.00000009 | -0.00000008 | -0.00000007 | -0.00000006 | -0.00000005 | -0.00000004 | -0.00000003 | -0.00000002 | -9.99999999999998E-09 | 2.64697796016969E-23 | ||||||||||||||||||||||||||||
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 |