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 |
---|---|---|---|---|
NF2 | Difluoroamino radical | 104.2 | 103.0 | 1.2 |
NF3 | Nitrogen trifluoride | 102.4 | 104.2 | -1.8 |
NHF2 | difluoramine | 102.9 | 103.0 | -0.1 |
CCD/6-31G* for aFNF
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NF3 | Nitrogen trifluoride | -1.8 |
Most positive difference | NF2 | Difluoroamino radical | 1.2 |