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 | 1.424 | 0.349 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.095 | -0.435 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.402 | 0.303 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.025 | 0.203 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.214 | 3.129 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.413 | 2.326 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.761 | 0.663 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.093 | -0.422 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.501 | 0.201 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.675 | 0.468 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.389 | -0.200 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.224 | -0.226 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.569 | -0.531 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.999 | 0.241 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.545 | 0.225 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.272 | 0.232 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.077 | -0.163 |
HSSSH | trisulfane | rHS | 1.344 | 2.074 | 0.731 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.767 | 0.307 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.119 | 0.116 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.480 | 0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.213 | -0.187 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.089 | -0.131 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.949 | -0.130 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.782 | -0.108 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.405 | 0.104 |