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 | 1.427 | 0.352 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.444 | 0.345 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.039 | 0.217 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.203 | 3.118 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.424 | 2.337 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.268 | 0.792 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.837 | 0.750 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.783 | 0.685 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.526 | 0.456 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.526 | 0.226 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.635 | 0.429 |
NaF | sodium fluoride | rNaF | 1.926 | 1.823 | -0.103 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.225 | 0.144 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.409 | 0.139 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.248 | -0.202 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.589 | 0.269 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.657 | -0.101 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.269 | 0.229 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
HSSSH | trisulfane | rHS | 1.344 | 2.061 | 0.718 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.572 | 0.112 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.170 | 0.168 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.529 | 0.211 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.205 | -0.195 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.072 | -0.148 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.312 | -0.767 |
K2 | Potassium diatomic | rKK | 3.905 | 4.045 | 0.140 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.338 | -0.552 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.443 | 0.141 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.826 | -0.123 |