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 | |||
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.187 | 0.108 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.402 | 0.085 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.727 | 0.084 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.549 | 0.079 |
HClO4 | perchloric acid | rOCl | 1.641 | 1.718 | 0.077 |
HClO4 | perchloric acid | rOCl | 1.404 | 1.471 | 0.067 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.677 | 0.066 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.692 | 0.064 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.846 | 0.060 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.035 | 0.060 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.075 | 0.054 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.648 | 0.052 |
SO | Sulfur monoxide | rSO | 1.481 | 1.533 | 0.052 |
SO | Sulfur monoxide | rSO | 1.481 | 1.533 | 0.052 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.693 | 0.051 |