Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.75 | 1.75 | 1.75 | 1.75 | 1.75 | 1.76 | 1.76 | 1.76 | 1.76 | 1.76 | 1.76 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.756 | 0.003 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BHCl2 | Borane, dichloro- | 1.751 |
Highest value | B2Cl4 | Diboron tetrachloride | 1.759 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl | boron monochloride | 1.754 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.751 | 1 | 3 |
1.751 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.755 | 1 | 2 |
1.755 | 1 | 3 | ||
1.755 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.759 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.759 | 1 | 3 |
1.759 | 1 | 4 | ||
1.759 | 2 | 5 | ||
1.759 | 2 | 6 |