Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.72 | 1.72 | 1.73 | 1.73 | 1.74 | 1.74 | 1.75 | 1.75 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.741 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl | boron monochloride | 1.722 |
Highest value | BCl3 | Borane, trichloro- | 1.747 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl | boron monochloride | 1.722 | 1 | 2 |
BCl3 | Borane, trichloro- | 1.747 | 1 | 2 |
1.747 | 1 | 3 | ||
1.747 | 1 | 4 |