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 | |||
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.528 | 0.435 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.054 | -0.406 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.174 | -0.226 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.174 | -0.226 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.174 | -0.226 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.421 | 0.214 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.186 | 0.183 |
IO | Iodine monoxide | rIO | 1.868 | 2.009 | 0.141 |
CO | Carbon monoxide | rCO | 1.128 | 1.259 | 0.131 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.476 | 0.126 |
HNO | Nitrosyl hydride | rNO | 1.209 | 1.329 | 0.120 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.904 | 0.114 |
C2 | Carbon diatomic | rCC | 1.243 | 1.349 | 0.107 |
C2 | Carbon diatomic | rCC | 1.243 | 1.349 | 0.107 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.824 | 0.106 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.436 | 0.106 |
SO | Sulfur monoxide | rSO | 1.481 | 1.586 | 0.105 |
SO | Sulfur monoxide | rSO | 1.481 | 1.586 | 0.105 |
SeO | Selenium monoxide | rSeO | 1.639 | 1.737 | 0.097 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.692 | 0.096 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.460 | 0.096 |
TeO | Tellurium monoxide | rOTe | 1.825 | 1.920 | 0.095 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.447 | 0.092 |
NO2 | Nitrogen dioxide | rNO | 1.193 | 1.282 | 0.089 |
SO | Sulfur monoxide | rOS | 1.500 | 1.586 | 0.086 |
SO | Sulfur monoxide | rOS | 1.500 | 1.586 | 0.086 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.174 | -0.086 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.174 | -0.086 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.174 | -0.086 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.166 | 0.085 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.166 | 0.085 |
OH- | hydroxide anion | rOH | 0.964 | 1.049 | 0.085 |
SO | Sulfur monoxide | rSO | 1.481 | 1.565 | 0.084 |
SO | Sulfur monoxide | rSO | 1.481 | 1.565 | 0.084 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.682 | -0.083 |
CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.464 | 0.076 |
NO | Nitric oxide | rNO | 1.154 | 1.228 | 0.074 |
NO | Nitric oxide | rNO | 1.154 | 1.228 | 0.074 |
NO | Nitric oxide | rNO | 1.154 | 1.228 | 0.074 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.542 | 0.072 |
SO | Sulfur monoxide | rOS | 1.500 | 1.565 | 0.065 |
SO | Sulfur monoxide | rOS | 1.500 | 1.565 | 0.065 |
CF2 | Difluoromethylene | rCF | 1.297 | 1.361 | 0.063 |
CN | Cyano radical | rCN | 1.172 | 1.234 | 0.062 |
FCO | Carbonyl fluoride | rCF | 1.326 | 1.387 | 0.061 |
FCO | Carbonyl fluoride | rCF | 1.326 | 1.387 | 0.061 |
HN3 | hydrogen azide | rNH | 0.975 | 1.036 | 0.061 |
HCF | Fluoromethylene | rCF | 1.305 | 1.364 | 0.059 |
N3 | azide radical | rNN | 1.181 | 1.240 | 0.058 |
N3 | azide radical | rNN | 1.181 | 1.240 | 0.058 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.531 | 0.055 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.330 | 0.054 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.485 | 0.053 |
HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |
CBr | Carbon monobromide | rCBr | 1.821 | 1.873 | 0.052 |
CO+ | carbon monoxide cation | rCO | 1.115 | 1.166 | 0.051 |
CO+ | carbon monoxide cation | rCO | 1.115 | 1.166 | 0.051 |
BO | boron monoxide | rBO | 1.205 | 1.255 | 0.051 |