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(T+d)Z
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.562 | 0.208 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClFO3 | Perchloryl fluoride | 1.410 |
Highest value | ClOO | chloroperoxy radical | 2.263 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.581 | 1 | 2 |
HOCl | hypochlorous acid | 1.702 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.708 | 1 | 2 |
1.708 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.480 | 1 | 2 |
1.480 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.263 | 1 | 2 |
FClO | chlorosyl fluoride | 1.490 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.680 | 1 | 2 |
ClO2F | Chloryl fluoride | 1.428 | 1 | 3 |
1.428 | 1 | 4 | ||
ClO3- | chlorate anion | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.716 | 1 | 2 |
2.162 | 1 | 3 | ||
1.451 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.410 | 2 | 3 |
1.410 | 2 | 4 | ||
1.410 | 2 | 5 | ||
ClO4- | perchlorate anion | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
1.457 | 1 | 4 | ||
1.457 | 1 | 5 | ||
HClO4 | perchloric acid | 1.412 | 1 | 2 |
1.657 | 1 | 3 | ||
1.421 | 1 | 4 | ||
1.421 | 1 | 5 |