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 | 103.1 | 1.1 |
NF3 | Nitrogen trifluoride | 102.4 | 101.8 | 0.6 |
NHF2 | difluoramine | 102.9 | 103.3 | -0.4 |
F3NO | Nitrogen trifluoride oxide | 100.8 | 100.7 | 0.1 |
B3LYP/CEP-121G* for aFNF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NHF2 | difluoramine | -0.4 |
Most positive difference | NF2 | Difluoroamino radical | 1.1 |