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 | 1.818 | 0.723 |
HSSSH | trisulfane | rHS | 1.344 | 2.046 | 0.702 |
HSSSH | trisulfane | rHS | 1.344 | 2.046 | 0.702 |
HSSSH | trisulfane | rHS | 1.344 | 2.045 | 0.702 |
HSSSH | trisulfane | rHS | 1.344 | 2.045 | 0.702 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.832 | 0.677 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.485 | 0.330 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.818 | 0.290 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.269 | 0.229 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.098 | 0.200 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.077 | -0.163 |
S3 | Sulfur trimer | rSS | 1.917 | 2.063 | 0.146 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.716 | 0.119 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.716 | 0.119 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.072 | -0.083 |