Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/TZVP
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.252 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.177 |
Highest value | B4H10 | Tetraborane(10) | 1.414 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.253 | 1 | 2 |
BH2- | boron dihydride anion | 1.216 | 1 | 2 |
1.216 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.186 | 1 | 2 |
1.186 | 1 | 3 | ||
BH3 | boron trihydride | 1.200 | 1 | 2 |
1.200 | 1 | 3 | ||
1.200 | 1 | 4 | ||
BH4- | borohydride anion | 1.244 | 1 | 2 |
1.244 | 1 | 3 | ||
1.244 | 1 | 4 | ||
1.244 | 1 | 5 | ||
BH4 | borohydride | 1.296 | 1 | 2 |
1.296 | 1 | 3 | ||
1.193 | 1 | 4 | ||
1.193 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.178 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.181 | 1 | 2 |
HBBH | Diborane(2) | 1.184 | 1 | 3 |
1.184 | 2 | 4 | ||
HBNH | Boranimine | 1.177 | 1 | 3 |
CH2BH | methyleneborane | 1.181 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.356 | 1 | 3 |
1.356 | 2 | 3 | ||
1.356 | 2 | 4 | ||
1.356 | 1 | 4 | ||
1.182 | 1 | 5 | ||
1.182 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.202 | 2 | 3 |
1.253 | 2 | 4 | ||
1.253 | 2 | 5 | ||
1.253 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.209 | 1 | 3 |
1.209 | 1 | 4 | ||
1.209 | 2 | 5 | ||
1.209 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.203 | 1 | 3 |
1.203 | 1 | 4 | ||
CH3BH2 | methylborane | 1.206 | 2 | 6 |
1.206 | 2 | 7 | ||
B2H6 | Diborane | 1.322 | 2 | 3 |
1.322 | 1 | 3 | ||
1.322 | 1 | 4 | ||
1.322 | 2 | 4 | ||
1.197 | 1 | 5 | ||
1.197 | 1 | 6 | ||
1.197 | 2 | 7 | ||
1.197 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.254 | 1 | 3 |
1.309 | 1 | 4 | ||
1.352 | 2 | 4 | ||
1.191 | 2 | 5 | ||
1.352 | 2 | 6 | ||
1.309 | 1 | 6 | ||
1.247 | 1 | 7 | ||
1.254 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.218 | 1 | 3 |
1.218 | 1 | 4 | ||
1.218 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.215 | 1 | 3 |
1.215 | 1 | 4 | ||
1.215 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.216 | 1 | 4 |
1.216 | 1 | 5 | ||
1.216 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.192 | 1 | 5 |
1.192 | 2 | 6 | ||
1.414 | 3 | 7 | ||
1.271 | 1 | 7 | ||
1.271 | 1 | 8 | ||
1.414 | 4 | 8 | ||
1.414 | 4 | 9 | ||
1.271 | 2 | 9 | ||
1.271 | 2 | 10 | ||
1.414 | 3 | 10 | ||
1.205 | 3 | 11 | ||
1.198 | 3 | 12 | ||
1.205 | 4 | 13 | ||
1.198 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.192 | 3 | 7 |
1.192 | 4 | 8 | ||
1.192 | 5 | 9 | ||
1.192 | 6 | 10 | ||
1.354 | 4 | 11 | ||
1.354 | 3 | 11 | ||
1.354 | 4 | 12 | ||
1.354 | 5 | 12 | ||
1.354 | 5 | 13 | ||
1.354 | 6 | 13 | ||
1.354 | 6 | 14 | ||
1.354 | 3 | 14 |