Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/aug-cc-pVTZ
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.18 | 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 |
---|---|
1.247 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BO+ | boron monoxide cation | 1.192 |
Highest value | B2O3 | diboron trioxide | 1.329 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.239 | 1 | 2 |
BO | boron monoxide | 1.202 | 1 | 2 |
BO+ | boron monoxide cation | 1.192 | 1 | 2 |
HBO | Boron hydride oxide | 1.202 | 1 | 3 |
BO2- | Boron dioxide anion | 1.264 | 1 | 2 |
1.264 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.206 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.324 | 2 | 3 |
B2O3 | diboron trioxide | 1.207 | 2 | 4 |
1.207 | 3 | 5 | ||
1.329 | 1 | 2 | ||
1.329 | 1 | 3 |