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 | 113.3 | 1.2 |
BH2 | boron dihydride | 131.0 | 129.8 | 1.2 |
BH2NH2 | Boranamine | 122.2 | 122.3 | -0.1 |
BH3PH3 | borane phosphine | 114.6 | 114.5 | 0.1 |
B2H6 | Diborane | 121.0 | 121.7 | -0.7 |
B2H6 | Diborane | 96.2 | 96.6 | -0.4 |
B2H6 | Diborane | 109.2 | 108.9 | 0.3 |
PBEPBE/6-311+G(3df,2p) for aHBH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -0.7 |
Most positive difference | BH3CO | Borane carbonyl | 1.2 |