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 | 1.417 | 0.342 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.172 | 0.869 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.402 | 0.303 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.039 | 0.217 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.776 | 0.678 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.502 | 0.432 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.092 | -0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.501 | 0.201 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.674 | 0.467 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.371 | 0.101 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 4.055 | 0.955 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.038 | 0.280 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.587 | 0.267 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.270 | 0.230 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
HSSSH | trisulfane | rHS | 1.344 | 2.068 | 0.724 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.563 | 0.126 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.469 | 0.152 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.215 | -0.185 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.075 | -0.145 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.667 | -0.224 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.480 | -0.221 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.430 | 0.128 |