Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/TZVP
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.233 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.181 |
Highest value | HBHHBH | Diborane(4) C2V | 1.346 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH- | boron monohydride anion | 1.279 | 1 | 2 |
BH | Boron monohydride | 1.256 | 1 | 2 |
BH+ | boron monohydride cation | 1.226 | 1 | 2 |
BH2 | boron dihydride | 1.200 | 1 | 2 |
1.200 | 1 | 3 | ||
BH3- | boron trihydride anion | 1.220 | 1 | 2 |
1.220 | 1 | 3 | ||
1.220 | 1 | 4 | ||
BH3 | boron trihydride | 1.201 | 1 | 2 |
1.201 | 1 | 3 | ||
1.201 | 1 | 4 | ||
BH4- | borohydride anion | 1.239 | 1 | 2 |
1.239 | 1 | 3 | ||
1.239 | 1 | 4 | ||
1.239 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.181 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.183 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.346 | 1 | 3 |
1.346 | 1 | 4 | ||
1.183 | 1 | 5 | ||
1.346 | 2 | 3 | ||
1.346 | 2 | 4 | ||
1.183 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.201 | 2 | 3 |
1.245 | 2 | 4 | ||
1.245 | 2 | 5 | ||
1.245 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.209 | 1 | 3 |
1.209 | 1 | 4 | ||
1.209 | 2 | 5 | ||
1.209 | 2 | 6 | ||
B2H6 | Diborane | 1.312 | 1 | 3 |
1.312 | 1 | 4 | ||
1.197 | 1 | 5 | ||
1.197 | 1 | 6 | ||
1.312 | 2 | 3 | ||
1.312 | 2 | 4 | ||
1.197 | 2 | 7 | ||
1.197 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.217 | 1 | 3 |
1.217 | 1 | 4 | ||
1.217 | 1 | 5 | ||
BHF2 | Difluoroborane | 1.199 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.195 | 1 | 2 |
B3N3H6 | borazine | 1.203 | 4 | 10 |
1.203 | 5 | 11 | ||
1.203 | 6 | 12 |