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III.G.1.a. |
Comparison of levels of theory for Si-S
Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
semi-empirical | AM1 | 1.8577 4 |
---|---|---|
PM3 | 1.7960 4 |
|
PM6 | 1.9004 5 |
|
composite | G2 | 1.9412 5 |
G3 | 1.9412 5 |
|
G3B3 | 1.9709 5 |
|
G4 | 1.9588 5 |
|
CBS-Q | 1.9412 5 |
average calculated bond lengths (Å)
average calculated bond lengths (Å)
daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | Sadlej_pVTZ | CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.0539 5 |
1.9474 5 |
2.0525 5 |
1.9454 5 |
2.0172 5 |
2.0345 5 |
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density functional | B1B95 | 2.0507 1 |
1.9655 1 |
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B3LYP | 2.0763 5 |
1.9800 5 |
2.0740 5 |
1.9793 5 |
2.0463 5 |
2.0494 5 |
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Moller Plesset perturbation | MP2 | 2.0691 5 |
1.9696 5 |
2.0687 5 |
1.9637 5 |
2.0385 5 |
2.0483 5 |