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 | 1.104 | -0.109 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.104 | -0.109 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.182 | 0.103 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.740 | 0.067 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.853 | 0.066 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.668 | 0.057 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.697 | 0.054 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.072 | 0.051 |