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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 | 1.417 | 0.342 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.410 | 0.311 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.197 | 3.112 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.407 | 2.320 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.086 | -0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.675 | 0.468 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.236 | -0.214 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.948 | 0.190 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.472 | 0.152 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.279 | 0.239 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.086 | -0.154 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.595 | 0.440 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.219 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.082 | -0.138 |