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) | ||
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Experimental | Calculated | Difference | |||
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.101 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.162 | 0.083 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.704 | 0.061 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.669 | 0.058 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.370 | 0.053 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.521 | 0.051 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.584 | 0.050 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.026 | 0.050 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.071 | 0.050 |