Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.786 | 0.229 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBHHBH | Diborane(4) C2V | 1.484 |
Highest value | B2+ | Boron diatomic cation | 2.365 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
B2 | Boron diatomic | 1.625 | 1 | 2 |
B2+ | Boron diatomic cation | 2.365 | 1 | 2 |
HBBH | Diborane(2) | 1.531 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.484 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.659 | 1 | 2 |
B2H6+ | Diborane cation | 1.711 | 1 | 2 |
B4H10 | Tetraborane(10) | 1.743 | 1 | 2 |
1.882 | 1 | 3 | ||
1.882 | 2 | 3 | ||
1.882 | 1 | 4 | ||
1.882 | 2 | 4 |