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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.823 | 0.728 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.161 | -0.085 |