Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-31+G**
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.745 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl+ | boron monochloride cation | 1.602 |
Highest value | BCl- | boron monochloride anion | 1.910 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl- | boron monochloride anion | 1.910 | 1 | 2 |
BCl | boron monochloride | 1.727 | 1 | 2 |
BCl+ | boron monochloride cation | 1.602 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.741 | 1 | 3 |
1.741 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.743 | 1 | 2 |
1.743 | 1 | 3 | ||
1.743 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.742 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.748 | 1 | 3 |
1.748 | 1 | 4 | ||
1.748 | 2 | 5 | ||
1.748 | 2 | 6 |