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 | |||
S4 | Sulfur tetramer | rSS | 2.155 | 2.847 | 0.692 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.093 | 0.195 |
S3 | Sulfur trimer | rSS | 1.917 | 2.057 | 0.140 |
SO | Sulfur monoxide | rOS | 1.500 | 1.434 | -0.066 |
SO | Sulfur monoxide | rOS | 1.500 | 1.434 | -0.066 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.543 | -0.054 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.543 | -0.054 |
BH3PH3 | borane phosphine | rBP | 1.937 | 1.990 | 0.053 |