Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.91 | 1.92 | 1.93 | 1.94 | 1.95 | 1.96 | 1.97 | 1.98 | 1.99 | 2.00 | 2.01 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.964 | 0.031 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | IF3 | iodone trifluoride | 1.917 |
Highest value | IF3 | iodone trifluoride | 1.992 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
IF | Iodine monofluoride | 1.957 | 1 | 2 |
IF3 | iodone trifluoride | 1.917 | 1 | 2 |
1.992 | 1 | 3 | ||
1.992 | 1 | 4 |