Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
B2H6 | Diborane | 83.8 | 83.9 | -0.1 |
M06-2X/6-311+G(3df,2p) for aBHB
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-0.12 | -0.11 | -0.1 | -0.09 | -0.08 | -0.07 | -0.06 | -0.05 | -0.04 | -0.03 | -0.02 | -9.99999999999998E-03 | 1.38777878078145E-17 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | B2H6 | Diborane | -0.1 |
Most positive difference | B2H6 | Diborane | -0.1 |