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 | 3.189 | 0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.706 | 0.063 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.671 | 0.060 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.377 | 0.059 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.843 | 0.056 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.588 | 0.054 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.028 | 0.053 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.074 | 0.053 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.522 | 0.053 |
HClO4 | perchloric acid | rOCl | 1.404 | 1.456 | 0.052 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.680 | 0.052 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.039 | 0.051 |