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) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.818 | 0.723 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.839 | 0.684 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.478 | 0.323 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.102 | 0.204 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.127 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.127 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.956 | -0.123 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.038 | -0.117 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.703 | 0.107 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.703 | 0.107 |