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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 | 1.425 | 0.350 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.968 | 0.146 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.229 | 3.144 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.422 | 2.335 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.265 | 0.789 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.785 | 0.687 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.764 | 0.666 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.697 | 0.490 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.190 | 0.109 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.884 | 0.102 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.869 | 0.111 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.443 | 0.125 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.409 | 0.107 |