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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 2.069 | -0.914 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.004 | 0.168 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.075 | 0.144 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.008 | 0.131 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.079 | 0.122 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.470 | 0.422 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.421 | 1.304 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.166 | 0.720 |
C2F4 | Tetrafluoroethylene | rCF | 1.319 | 1.425 | 0.106 |
C2Cl4 | Tetrachloroethylene | rCCl | 1.718 | 1.579 | -0.139 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 1.414 | 0.111 |
CF3CN | Acetonitrile, trifluoro- | rCF | 1.328 | 1.430 | 0.102 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.664 | 0.324 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.413 | 0.314 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.527 | -0.277 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.529 | -0.275 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.157 | 0.335 |
CF3 | Trifluoromethyl radical | rCF | 1.318 | 1.430 | 0.112 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.337 | 0.129 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.671 | 0.464 |
KCl | Potassium Chloride | rKCl | 2.667 | 2.768 | 0.101 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.868 | 1.898 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.924 | 0.213 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.832 | 0.176 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.727 | 0.134 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.379 | 0.141 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.214 | -0.236 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.124 | 0.148 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.441 | 0.149 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.261 | 0.677 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.577 | -0.128 |
CP | Carbon monophosphide | rCP | 1.562 | 1.705 | 0.143 |
NaO | sodium monoxide | rONa | 2.052 | 1.856 | -0.195 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.062 | 0.304 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.509 | 0.189 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.420 | 0.289 |
B2Cl4 | Diboron tetrachloride | rBB | 1.702 | 1.551 | -0.151 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.280 | 0.313 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.263 | 0.223 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.076 | -0.164 |
HSSSH | trisulfane | rHS | 1.344 | 2.071 | 0.727 |
Li2+ | lithium diatomic cation | rLiLi | 3.112 | 2.966 | -0.146 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.720 | 0.260 |
B2 | Boron diatomic | rBB | 1.590 | 1.443 | -0.147 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.108 | 0.105 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.566 | 0.129 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.518 | 0.200 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.214 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.065 | -0.155 |
K2 | Potassium diatomic | rKK | 3.905 | 4.073 | 0.168 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.200 | 0.310 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.509 | -0.193 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.430 | 0.128 |