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/SDD
7 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.681 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiF3+ | Silicon trifluoride cation | 1.618 |
Highest value | SiF- | silicon monofluoride anion | 1.830 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SiF- | silicon monofluoride anion | 1.830 | 1 | 2 |
SiF+ | silicon monofluoride cation | 1.643 | 1 | 2 |
HSiF | fluorosilylene | 1.721 | 1 | 2 |
SiH3F | monofluorosilane | 1.706 | 1 | 2 |
SiF2 | Silicon difluoride | 1.705 | 1 | 2 |
1.705 | 1 | 3 | ||
SiF2+ | Silicon difluoride cation | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
SiH2F2 | difluorosilane | 1.686 | 1 | 2 |
1.686 | 1 | 3 | ||
SiF3 | Silicon trifluoride radical | 1.684 | 1 | 2 |
1.684 | 1 | 3 | ||
1.684 | 1 | 4 | ||
SiF3+ | Silicon trifluoride cation | 1.618 | 1 | 2 |
1.618 | 1 | 3 | ||
1.618 | 1 | 4 | ||
SiHF3 | trifluorosilane | 1.666 | 1 | 3 |
1.666 | 1 | 4 | ||
1.666 | 1 | 5 | ||
SiF4 | Silicon tetrafluoride | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
1.649 | 1 | 4 | ||
1.649 | 1 | 5 | ||
SiF5- | silicon pentafluoride anion | 1.734 | 1 | 2 |
1.709 | 1 | 3 | ||
1.709 | 1 | 4 | ||
1.709 | 1 | 5 | ||
1.734 | 1 | 6 |