Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.753 | 0.084 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl+ | boron monochloride cation | 1.602 |
Highest value | BCl- | boron monochloride anion | 2.015 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl- | boron monochloride anion | 2.015 | 1 | 2 |
BCl | boron monochloride | 1.736 | 1 | 2 |
BCl+ | boron monochloride cation | 1.602 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.740 | 1 | 3 |
1.740 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.742 | 1 | 2 |
1.742 | 1 | 3 | ||
1.742 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.746 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.747 | 1 | 3 |
1.747 | 1 | 4 | ||
1.747 | 2 | 5 | ||
1.747 | 2 | 6 |