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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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.444 | 0.345 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.037 | 0.215 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.204 | 3.119 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.426 | 2.339 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.269 | 0.793 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.838 | 0.751 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.784 | 0.686 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.528 | 0.458 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.528 | 0.228 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.635 | 0.428 |
NaF | sodium fluoride | rNaF | 1.926 | 1.823 | -0.103 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.225 | 0.145 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.247 | -0.203 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.585 | 0.265 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.644 | -0.114 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.266 | 0.226 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.582 | 0.122 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.171 | 0.168 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.527 | 0.210 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.204 | -0.196 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.071 | -0.149 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.316 | -0.763 |
K2 | Potassium diatomic | rKK | 3.905 | 4.040 | 0.135 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.347 | -0.543 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.442 | 0.140 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.828 | -0.122 |