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 | |||
CaO | Calcium monoxide | rOCa | 1.822 | 2.226 | 0.404 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.798 | 1.828 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.606 | 0.451 |