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 |
---|---|---|---|---|
BH3PH3 | borane phosphine | 103.6 | 103.6 | -0.0 |
QCISD/6-31+G** for aHBP
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.00035 | -0.0003 | -0.00025 | -0.0002 | -0.00015 | -0.0001 | -0.00005 | -5.42101086242752E-20 | 0.00005 | 0.0001 | 0.00015 | 0.0002 | 0.00025 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BH3PH3 | borane phosphine | -0.0 |
Most positive difference | BH3PH3 | borane phosphine | -0.0 |