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 | 114.9 | -0.4 |
BH2 | boron dihydride | 131.0 | 123.5 | 7.5 |
BH2NH2 | Boranamine | 122.2 | 121.1 | 1.1 |
B4H10 | Tetraborane(10) | 122.7 | 121.1 | 1.6 |
B4H10 | Tetraborane(10) | 143.7 | 133.9 | 9.8 |
B4H10 | Tetraborane(10) | 108.7 | 110.1 | -1.4 |
B4H10 | Tetraborane(10) | 97.0 | 95.6 | 1.4 |
BH3PH3 | borane phosphine | 114.6 | 114.7 | -0.1 |
B2H6 | Diborane | 121.0 | 122.5 | -1.5 |
B2H6 | Diborane | 96.2 | 94.3 | 1.9 |
B2H6 | Diborane | 109.2 | 109.1 | 0.1 |
HF/STO-3G for aHBH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -1.5 |
Most positive difference | B4H10 | Tetraborane(10) | 9.8 |