Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.743 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiN | Silicon nitride | 1.632 |
Highest value | N(SiH3)3 | trisilylamine | 1.793 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiN- | silicon mononitride anion | 1.643 | 1 | 2 |
SiN | Silicon nitride | 1.632 | 1 | 2 |
SiN+ | silicon mononitride cation | 1.777 | 1 | 2 |
SiH3NH2 | Silane, amino | 1.767 | 1 | 2 |
N(SiH3)3 | trisilylamine | 1.793 | 1 | 2 |
1.793 | 1 | 3 | ||
1.793 | 1 | 4 |