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 |
---|---|---|---|---|
CH2FI | fluoroiodomethane | 109.7 | 109.9 | -0.3 |
B2PLYP=FULLultrafine/cc-pVTZ-PP for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.3 | -0.25 | -0.2 | -0.15 | -0.1 | -0.05 | 5.55111512312578E-17 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2FI | fluoroiodomethane | -0.3 |
Most positive difference | CH2FI | fluoroiodomethane | -0.3 |