Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/aug-cc-pVQZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.244 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.202 |
Highest value | B2O3 | diboron trioxide | 1.323 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.238 | 1 | 2 |
BO | boron monoxide | 1.206 | 1 | 2 |
BO+ | boron monoxide cation | 1.204 | 1 | 2 |
HBO | Boron hydride oxide | 1.202 | 1 | 3 |
CH3BO | Borane, methyloxo- | 1.207 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.319 | 2 | 3 |
B2O3 | diboron trioxide | 1.208 | 2 | 4 |
1.208 | 3 | 5 | ||
1.323 | 1 | 2 | ||
1.323 | 1 | 3 |