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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.842 | 0.747 |
C4H4N2 | Succinonitrile | rCC | 1.561 | 1.100 | -0.461 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.538 | 0.449 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.538 | 0.446 |
C4H4N2 | Succinonitrile | rCH | 1.123 | 1.552 | 0.430 |
C4H4N2 | Succinonitrile | rCH | 1.111 | 1.481 | 0.370 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.842 | 0.314 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.387 | 0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.538 | -0.282 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.954 | 0.281 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.532 | -0.169 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.738 | -0.152 |
NaLi | lithium sodium | rLiNa | 2.889 | 3.033 | 0.144 |
LiF | lithium fluoride | rLiF | 1.564 | 1.672 | 0.108 |
LiO | lithium oxide | rLiO | 1.688 | 1.791 | 0.103 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.687 | 0.089 |
NaCl | Sodium Chloride | rNaCl | 2.361 | 2.448 | 0.087 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.105 | 0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.130 | -0.083 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.130 | -0.083 |
FOO | Dioxygen monofluoride radical | rFO | 1.649 | 1.568 | -0.081 |
B2 | Boron diatomic | rBB | 1.590 | 1.664 | 0.074 |
C2H | Ethynyl radical | rCC | 1.217 | 1.285 | 0.068 |
NaO | sodium monoxide | rONa | 2.052 | 2.118 | 0.067 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.798 | -0.066 |
C4N2 | 2-Butynedinitrile | rCC | 1.190 | 1.256 | 0.066 |
BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.194 | 0.064 |
ClFO3 | Perchloryl fluoride | rClO | 1.400 | 1.461 | 0.061 |
Cl3PO | Phosphoryl chloride | rPCl | 1.989 | 2.049 | 0.060 |
C3O2 | Carbon suboxide | rCC | 1.251 | 1.311 | 0.060 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.640 | 0.058 |
HPO | Hydrogen phosphorus oxide | rPH | 1.433 | 1.490 | 0.057 |
ClSSCl | Disulfur dichloride | rSS | 1.931 | 1.988 | 0.057 |
PCl5 | Phosphorus pentachloride | rPCl | 2.020 | 2.077 | 0.057 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.526 | 0.057 |
C3 | carbon trimer | rCC | 1.277 | 1.333 | 0.056 |
NaH | sodium hydride | rNaH | 1.887 | 1.942 | 0.055 |
PCl3 | Phosphorus trichloride | rPCl | 2.043 | 2.097 | 0.054 |
HCO | Formyl radical | rCH | 1.080 | 1.134 | 0.054 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 1.528 | 0.052 |
H2SO4 | Sulfuric acid | rSO | 1.574 | 1.626 | 0.052 |
ClS2 | Sulfur chloride | rSCl | 2.071 | 2.123 | 0.052 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.297 | 0.051 |
HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.646 | 0.051 |
C2 | Carbon diatomic | rCC | 1.243 | 1.293 | 0.050 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.611 | 0.050 |