Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/cc-pV(T+d)Z
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.540 | 0.188 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.401 |
Highest value | HClO3 | Chloric Acid | 2.129 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.564 | 1 | 2 |
OClO | Chlorine dioxide | 1.464 | 1 | 2 |
1.464 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.476 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.662 | 1 | 2 |
ClO2F | Chloryl fluoride | 1.417 | 1 | 3 |
1.417 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.676 | 1 | 2 |
2.129 | 1 | 3 | ||
1.439 | 1 | 4 | ||
HClO4 | perchloric acid | 1.401 | 1 | 2 |
1.626 | 1 | 3 | ||
1.410 | 1 | 4 | ||
1.410 | 1 | 5 |