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=FULL/cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.503 | 0.080 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2BH | methyleneborane | 1.402 |
Highest value | BH3CO | Borane carbonyl | 1.578 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2BH | methyleneborane | 1.402 | 1 | 2 |
CH3BH2 | methylborane | 1.573 | 1 | 2 |
BH3CO | Borane carbonyl | 1.578 | 1 | 2 |
CH3BO | Borane, methyloxo- | 1.554 | 1 | 2 |
CH2BOH | hydroxy(methylene)borane | 1.407 | 1 | 2 |