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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 | |||
CH3CH(CH3)ONO | Isopropyl nitrite | rON | 1.414 | 1.527 | 0.113 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.106 | -0.424 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.431 | 0.332 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.027 | 0.205 |
NaOH | sodium hydroxide | rNaO | 1.950 | 1.830 | -0.120 |
ZnS | Zinc sulfide | rSZn | 2.046 | 1.871 | -0.176 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.588 | -0.137 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.632 | 0.425 |
NaBr | Sodium Bromide | rNaBr | 2.502 | 2.381 | -0.121 |
NaF | sodium fluoride | rNaF | 1.926 | 1.803 | -0.123 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.262 | 0.211 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.254 | 0.173 |
NaK | Sodium Potassium | rNaK | 3.589 | 2.885 | -0.704 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.212 | -0.238 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.972 | -0.106 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.819 | 0.114 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.253 | -0.505 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.564 | 0.244 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.564 | -0.181 |
CuH | Copper monohydride | rCuH | 1.463 | 1.362 | -0.100 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.243 | 0.203 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.066 | -0.174 |
HSSSH | trisulfane | rHS | 1.344 | 2.056 | 0.712 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.169 | 0.167 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.579 | 0.142 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.507 | 0.189 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.191 | -0.209 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.061 | -0.159 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.177 | -0.902 |
K2 | Potassium diatomic | rKK | 3.905 | 2.909 | -0.997 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.186 | -0.704 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.438 | -0.263 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.764 | -0.185 |