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 | |||
GaP | Gallium monophosphide | rPGa | 2.450 | 2.113 | -0.337 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.113 | -0.337 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.113 | -0.337 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.113 | -0.337 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.063 | 0.305 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.107 | -0.293 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.107 | -0.293 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.107 | -0.293 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.535 | 0.218 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.515 | 0.195 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.107 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.107 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.107 | -0.153 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.113 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.113 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.113 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.113 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.243 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.113 | -0.127 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.113 | -0.127 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.113 | -0.127 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.113 | -0.127 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.107 | -0.113 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.107 | -0.113 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.107 | -0.113 |
VO | Vanadium monoxide | rVO | 1.589 | 1.693 | 0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
C2 | Carbon diatomic | rCC | 1.243 | 1.327 | 0.084 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.720 | 0.077 |
KH | Potassium hydride | rKH | 2.243 | 2.317 | 0.074 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.413 | 0.059 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.044 | 0.057 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.531 | 0.055 |
NaO | sodium monoxide | rONa | 2.052 | 2.104 | 0.052 |
HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |