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 | 1.824 | 0.729 |
HSSSH | trisulfane | rHS | 1.344 | 2.054 | 0.711 |
HSSSH | trisulfane | rHS | 1.344 | 2.054 | 0.711 |
HSSSH | trisulfane | rHS | 1.344 | 2.053 | 0.710 |
HSSSH | trisulfane | rHS | 1.344 | 2.053 | 0.710 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.847 | 0.692 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.509 | 0.354 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.824 | 0.296 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.276 | 0.236 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.108 | 0.210 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.080 | -0.160 |
S3 | Sulfur trimer | rSS | 1.917 | 2.071 | 0.154 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.727 | 0.130 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.727 | 0.130 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.638 | -0.084 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.092 | -0.063 |