Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/cc-pV(T+d)Z
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.16 | 1.17 | 1.17 | 1.18 | 1.18 | 1.19 | 1.19 | 1.20 | 1.20 | 1.21 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.185 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.164 |
Highest value | BH3PH3 | borane phosphine | 1.196 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.164 | 1 | 2 |
BH3PH3 | borane phosphine | 1.196 | 1 | 3 |
1.196 | 1 | 4 | ||
1.196 | 1 | 5 | ||
BHCl2 | Borane, dichloro- | 1.175 | 1 | 2 |