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 |
---|---|---|---|---|
BH2 | boron dihydride | 131.0 | 128.3 | 2.7 |
B2H6 | Diborane | 121.0 | 122.7 | -1.7 |
B2H6 | Diborane | 96.2 | 94.5 | 1.7 |
B2H6 | Diborane | 109.2 | 109.0 | 0.2 |
B1B95/CEP-31G* for aHBH
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-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -1.7 |
Most positive difference | BH2 | boron dihydride | 2.7 |