Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.21 | 1.22 | 1.23 | 1.24 | 1.25 | 1.26 | 1.27 | 1.28 | 1.29 | 1.30 | 1.31 | 1.32 | 1.33 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.263 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BO | boron monoxide | 1.218 |
Highest value | CH2BOH | hydroxy(methylene)borane | 1.329 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.254 | 1 | 2 |
BO | boron monoxide | 1.218 | 1 | 2 |
BO+ | boron monoxide cation | 1.318 | 1 | 2 |
HBO | Boron hydride oxide | 1.219 | 1 | 3 |
BO2- | Boron dioxide anion | 1.275 | 1 | 2 |
1.275 | 1 | 3 | ||
BO2 | Boron dioxide | 1.233 | 1 | 2 |
1.329 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.279 | 1 | 2 |
1.279 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.223 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.329 | 2 | 3 |
B2O2 | Diboron dioxide | 1.223 | 1 | 3 |
1.223 | 2 | 4 |