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 |
---|---|---|---|---|
BH3CO | Borane carbonyl | 114.5 | 113.6 | 0.9 |
BH2 | boron dihydride | 131.0 | 128.0 | 3.0 |
BH2NH2 | Boranamine | 122.2 | 122.4 | -0.2 |
BH3PH3 | borane phosphine | 114.6 | 114.8 | -0.2 |
B2H6 | Diborane | 121.0 | 122.3 | -1.3 |
B2H6 | Diborane | 96.2 | 95.7 | 0.5 |
B2H6 | Diborane | 109.2 | 108.9 | 0.3 |
B97D3/6-31G* for aHBH
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -1.3 |
Most positive difference | BH2 | boron dihydride | 3.0 |