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 |
---|---|---|---|---|
C2H4F2 | 1,2-difluoroethane | 111.4 | 109.9 | 1.5 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 110.6 | -2.2 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 109.9 | 1.4 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
QCISD/Sadlej_pVTZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | C2H4F2 | 1,2-difluoroethane | -2.2 |
Most positive difference | C2H4F2 | 1,2-difluoroethane | 1.5 |