Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
HSSSH | trisulfane | rHS | 1.344 | 2.113 | 0.769 |
HSSSH | trisulfane | rHS | 1.344 | 2.113 | 0.769 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.705 | 0.109 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.705 | 0.109 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.739 | 0.096 |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | 2.143 | 0.084 |
FSSF | Difluorodisulfane | rFS | 1.635 | 1.711 | 0.076 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.769 | 0.073 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.769 | 0.073 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.542 | 0.072 |
HOCl | hypochlorous acid | rClO | 1.697 | 1.760 | 0.062 |
HSSSH | trisulfane | rSS | 2.053 | 2.113 | 0.060 |
HSSSH | trisulfane | rSS | 2.053 | 2.113 | 0.060 |
HSSSH | trisulfane | rSS | 2.054 | 2.113 | 0.059 |
HSSSH | trisulfane | rSS | 2.054 | 2.113 | 0.059 |
SO | Sulfur monoxide | rSO | 1.481 | 1.536 | 0.055 |
SO | Sulfur monoxide | rSO | 1.481 | 1.536 | 0.055 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.665 | 0.054 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.694 | 0.052 |
H2S2 | Disulfane | rSS | 2.056 | 2.107 | 0.051 |
H2S2 | Disulfane | rSS | 2.056 | 2.107 | 0.051 |