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 | |||
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.743 | -0.087 |
IO | Iodine monoxide | rIO | 1.868 | 1.934 | 0.066 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.114 | -0.066 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.554 | -0.053 |
NaI | Sodium Iodide | rNaI | 2.711 | 2.761 | 0.050 |