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 | 15.787 | 12.709 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.626 | 0.194 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.113 | 0.125 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.293 | 0.085 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.176 | 0.078 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.176 | 0.078 |
OH | Hydroxyl radical | rOH | 0.970 | 1.043 | 0.073 |
HF | Hydrogen fluoride | rHF | 0.917 | 0.986 | 0.069 |
H2O | Water | rOH | 0.958 | 1.022 | 0.065 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.336 | 0.061 |
H2CO | Formaldehyde | rCO | 1.205 | 1.265 | 0.060 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.537 | -0.058 |
CH2CHCH3 | Propene | rCC | 1.488 | 1.541 | 0.053 |
NH3 | Ammonia | rNH | 1.012 | 1.065 | 0.052 |