Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.566 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO2F | Chloryl fluoride | 1.445 |
Highest value | ClONO | chlorine nitrite | 1.706 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.591 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.498 | 1 | 2 |
HOCl | hypochlorous acid | 1.704 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.588 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.594 | 1 | 2 |
1.594 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.499 | 1 | 2 |
1.499 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.508 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.685 | 1 | 2 |
ClO2F | Chloryl fluoride | 1.445 | 1 | 3 |
1.445 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.706 | 1 | 2 |