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 | 114.6 | -0.1 |
BH2 | boron dihydride | 131.0 | 127.9 | 3.1 |
BH2NH2 | Boranamine | 122.2 | 121.7 | 0.5 |
B4H10 | Tetraborane(10) | 122.7 | 119.1 | 3.6 |
B4H10 | Tetraborane(10) | 143.7 | 138.0 | 5.7 |
B4H10 | Tetraborane(10) | 108.7 | 111.3 | -2.6 |
B4H10 | Tetraborane(10) | 97.0 | 94.2 | 2.8 |
BH3PH3 | borane phosphine | 114.6 | 114.5 | 0.1 |
B2H6 | Diborane | 121.0 | 121.6 | -0.6 |
B2H6 | Diborane | 96.2 | 96.0 | 0.2 |
B2H6 | Diborane | 109.2 | 109.0 | 0.2 |
CISD/6-31G* for aHBH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B4H10 | Tetraborane(10) | -2.6 |
Most positive difference | B4H10 | Tetraborane(10) | 5.7 |