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 | |||
B2 | Boron diatomic | rBB | 1.590 | 1.517 | -0.073 |
C2 | Carbon diatomic | rCC | 1.243 | 1.312 | 0.069 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.399 | -0.061 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.711 | -0.054 |