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 | 1.423 | 0.348 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.219 | 3.134 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.261 | 0.785 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.830 | 0.743 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.782 | 0.684 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.095 | -0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.187 | 0.107 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.904 | 0.122 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.996 | 0.107 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.930 | 0.172 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.185 | 0.106 |