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 |
---|---|---|---|---|
CF2O | Carbonic difluoride | 126.0 | 126.0 | 0.0 |
M06-2X/6-31G(2df,p) for aOCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.0005 | 0 | 0.0005 | 0.001 | 0.0015 | 0.002 | 0.0025 | 0.003 | 0.0035 | 0.004 | 0.0045 | 0.005 | 0.0055 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2O | Carbonic difluoride | 0.0 |
Most positive difference | CF2O | Carbonic difluoride | 0.0 |