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/cc-pV(D+d)Z
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.65 | 1.65 | 1.66 | 1.66 | 1.67 | 1.67 | 1.68 | 1.68 | 1.69 | 1.69 | 1.70 | 1.70 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.671 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2F2 | Thio-thionyl fluoride | 1.654 |
Highest value | FSN | Thiazyl fluoride | 1.696 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FSN | Thiazyl fluoride | 1.696 | 1 | 3 |
FSSF | Difluorodisulfane | 1.674 | 1 | 3 |
1.674 | 2 | 4 | ||
S2F2 | Thio-thionyl fluoride | 1.654 | 1 | 3 |
1.654 | 1 | 4 |