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 | |||
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.400 | -0.679 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.636 | 0.204 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.125 | 0.137 |
NO | Nitric oxide | rNO | 1.154 | 1.256 | 0.102 |
NO | Nitric oxide | rNO | 1.154 | 1.256 | 0.102 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.195 | 0.098 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.195 | 0.098 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.301 | 0.093 |
OH | Hydroxyl radical | rOH | 0.970 | 1.061 | 0.091 |
HF | Hydrogen fluoride | rHF | 0.917 | 1.006 | 0.089 |
H2O | Water | rOH | 0.958 | 1.037 | 0.080 |
CO2 | Carbon dioxide | rCO | 1.162 | 1.239 | 0.077 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.349 | 0.075 |
CO | Carbon monoxide | rCO | 1.128 | 1.202 | 0.074 |
NH3 | Ammonia | rNH | 1.012 | 1.074 | 0.062 |
H2CO | Formaldehyde | rCO | 1.205 | 1.259 | 0.054 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.542 | -0.053 |