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 | 106.6 | -2.4 |
NF3 | Nitrogen trifluoride | 102.4 | 101.2 | 1.2 |
NHF2 | difluoramine | 102.9 | 103.2 | -0.3 |
F3NO | Nitrogen trifluoride oxide | 100.8 | 100.4 | 0.4 |
wB97X-D/3-21G* for aFNF
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8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NF2 | Difluoroamino radical | -2.4 |
Most positive difference | NF3 | Nitrogen trifluoride | 1.2 |