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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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.965 | -1.018 |
C3H8O2 | Propylene glycol | rCO | 1.420 | 2.711 | 1.291 |
C3H8O2 | Propylene glycol | rCC | 1.540 | 2.648 | 1.108 |
C3H8O2 | Propylene glycol | rOH | 1.000 | 1.512 | 0.512 |
C3H8O2 | Propylene glycol | rCH | 1.095 | 0.964 | -0.131 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.007 | 0.171 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.077 | 0.146 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.011 | 0.134 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.081 | 0.124 |
CH3CHSHCH3 | 2-Propanethiol | rSH | 1.345 | 1.113 | -0.232 |
CH3CHSHCH3 | 2-Propanethiol | rCS | 1.849 | 1.737 | -0.112 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.471 | 0.423 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.423 | 1.306 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.165 | 0.719 |
C3H7SH | 1-Propanethiol | rSH | 1.336 | 1.125 | -0.211 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.413 | 0.338 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.177 | 0.874 |
CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.051 | -0.349 |
CH2SHCH2SH | 1,2-Ethanedithiol | rCS | 1.819 | 1.668 | -0.151 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.086 | 0.263 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.375 | 0.164 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.410 | 2.323 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.691 | 0.484 |
C2H6N2O2 | Dimethylnitroamine | rNO | 1.223 | 1.329 | 0.106 |
C4H5N | Cyclopropanecarbonitrile | rCC | 1.513 | 1.627 | 0.114 |
KCl | Potassium Chloride | rKCl | 2.667 | 2.892 | 0.226 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.717 | 0.119 |
KH | Potassium hydride | rKH | 2.243 | 2.377 | 0.134 |
KBr | Potassium Bromide | rKBr | 2.821 | 3.013 | 0.192 |
KF | Potassium Fluoride | rKF | 2.171 | 2.350 | 0.179 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.759 | 0.143 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.802 | 0.209 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.483 | 0.213 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.394 | 0.157 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.704 | 0.115 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.219 | -0.231 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.177 | 0.201 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.310 | 0.210 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.232 | 0.474 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.469 | 0.149 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.477 | 0.510 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.271 | 0.231 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.084 | -0.156 |
HSSSH | trisulfane | rHS | 1.344 | 2.081 | 0.738 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.160 | 0.158 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.650 | 0.214 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.754 | 0.111 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.713 | 0.558 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.591 | 0.274 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.209 | -0.191 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.059 | -0.161 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.226 | 0.147 |
K2 | Potassium diatomic | rKK | 3.905 | 4.184 | 0.279 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 6.071 | 2.181 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.495 | 0.193 |