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 | 1.093 | -0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.158 | 0.079 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.112 | 0.061 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.277 | 0.057 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.489 | 0.053 |