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/TZVP
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.072 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiCl3+ | trichlorosilyl cation | 1.975 |
Highest value | SiCl- | silicon monochloride anion | 2.315 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiCl- | silicon monochloride anion | 2.315 | 1 | 2 |
SiCl | Clorosilylidyne | 2.109 | 1 | 2 |
SiCl+ | silicon monochloride cation | 1.982 | 1 | 2 |
HSiCl | Chlorosilylene | 2.119 | 1 | 2 |
SiH3Cl | chlorosilane | 2.090 | 1 | 2 |
SiCl2 | Dichlorosilylene | 2.117 | 1 | 2 |
2.117 | 1 | 3 | ||
SiH2Cl2 | dichlorosilane | 2.075 | 1 | 4 |
2.075 | 1 | 5 | ||
SiCl3 | trichlorosilyl radical | 2.082 | 1 | 2 |
2.082 | 1 | 3 | ||
2.082 | 1 | 4 | ||
SiCl3+ | trichlorosilyl cation | 1.975 | 1 | 2 |
1.975 | 1 | 3 | ||
1.975 | 1 | 4 | ||
SiHCl3 | Trichlorosilane | 2.062 | 1 | 3 |
2.062 | 1 | 4 | ||
2.062 | 1 | 5 | ||
SiCl4 | Silane, tetrachloro- | 2.054 | 1 | 2 |
2.054 | 1 | 3 | ||
2.054 | 1 | 4 | ||
2.054 | 1 | 5 | ||
SiCl3CH3 | methyltrichlorosilane | 2.073 | 1 | 3 |
2.073 | 1 | 4 | ||
2.073 | 1 | 5 |