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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.774 | -1.209 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.407 | 0.332 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.101 | -0.429 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.389 | 0.290 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.206 | 3.121 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.386 | 2.299 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.838 | 0.751 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.761 | 0.663 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.495 | 0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.495 | 0.195 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.662 | 0.455 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.311 | 0.201 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.271 | -0.155 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.824 | 0.119 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.393 | -0.365 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.468 | 0.148 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.255 | 0.215 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.072 | -0.168 |
HSSSH | trisulfane | rHS | 1.344 | 2.054 | 0.711 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.263 | 0.108 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.199 | -0.201 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.066 | -0.154 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.973 | -0.106 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.371 | -0.520 |