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 | 1.826 | 0.731 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.849 | 0.547 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.049 | -0.411 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.826 | 0.298 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.314 | 0.204 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.314 | 0.204 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.314 | 0.204 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.314 | 0.204 |
BeCl | beryllium monochloride | rBeCl | 1.797 | 1.655 | -0.142 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.314 | -0.136 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.314 | -0.136 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.314 | -0.136 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.314 | -0.136 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.965 | -0.112 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.432 | 0.112 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.211 | -0.111 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.143 | -0.103 |
B2 | Boron diatomic | rBB | 1.590 | 1.503 | -0.087 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.181 | 0.083 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.181 | 0.083 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.701 | 0.083 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.701 | 0.083 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.674 | 0.081 |
CrH | Chromium hydride | rHCr | 1.655 | 1.731 | 0.076 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.860 | 0.075 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.314 | 0.074 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.314 | 0.074 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.314 | 0.074 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.314 | 0.074 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.697 | -0.068 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.314 | 0.064 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.314 | 0.064 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.314 | 0.064 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.314 | 0.064 |
HCF | Fluoromethylene | rCH | 1.138 | 1.074 | -0.064 |
NF2 | Difluoroamino radical | rNF | 1.370 | 1.307 | -0.063 |
NF2 | Difluoroamino radical | rNF | 1.370 | 1.307 | -0.063 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.287 | -0.063 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.325 | 0.061 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.030 | -0.060 |
BC | boron monocarbide | rBC | 1.491 | 1.432 | -0.059 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.801 | 0.058 |
SO | Sulfur monoxide | rOS | 1.500 | 1.443 | -0.057 |
SO | Sulfur monoxide | rOS | 1.500 | 1.443 | -0.057 |
SO | Sulfur monoxide | rOS | 1.500 | 1.443 | -0.057 |
SO | Sulfur monoxide | rOS | 1.500 | 1.443 | -0.057 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.586 | 0.056 |
CO | Carbon monoxide | rCO | 1.128 | 1.184 | 0.056 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.152 | -0.055 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.152 | -0.055 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.062 | -0.055 |
BH | Boron monohydride | rBH | 1.232 | 1.178 | -0.054 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.586 | -0.054 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.586 | -0.054 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 2.003 | 0.054 |
BrNO | Nitrosyl bromide | rNO | 1.146 | 1.093 | -0.053 |
CH2 | Methylene | rCH | 1.107 | 1.054 | -0.052 |
CH2 | Methylene | rCH | 1.107 | 1.054 | -0.052 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.582 | 0.052 |
NBr | nitrogen monobromide | rNBr | 1.765 | 1.815 | 0.050 |