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 | |||
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.262 | 0.959 |
NH2CN | cyanamide | rCN | 1.347 | 1.457 | 0.110 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.402 | 0.580 |
SeO2 | Selenium dioxide | rSeO | 1.607 | 1.734 | 0.127 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.611 | 0.179 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.045 | -0.125 |
NaBr | Sodium Bromide | rNaBr | 2.502 | 2.318 | -0.184 |
SOCl2 | thionyl chloride | rSCl | 2.076 | 2.281 | 0.205 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.129 | 0.141 |
HN3 | hydrogen azide | rNH | 0.975 | 1.091 | 0.116 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.756 | 0.211 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.756 | 0.110 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.719 | -0.145 |
N2O3 | Dinitrogen trioxide | rNO | 1.142 | 1.270 | 0.128 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.454 | -0.435 |
CaF | Calcium monofluoride | rFCa | 1.967 | 4.079 | 2.112 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.591 | 0.154 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.379 | -0.700 |