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 | |||
Ar2 | Argon diatomic | rArAr | 3.758 | 4.160 | 0.402 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.111 | -0.339 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.111 | -0.339 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.111 | -0.339 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.111 | -0.339 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.103 | -0.297 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.103 | -0.297 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.103 | -0.297 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.531 | 0.214 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.526 | 0.206 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.232 | -0.168 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.232 | -0.168 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.232 | -0.168 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.232 | -0.168 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.232 | -0.168 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.232 | -0.168 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.103 | -0.157 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.103 | -0.157 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.103 | -0.157 |
CrH | Chromium hydride | rHCr | 1.655 | 1.806 | 0.151 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.111 | -0.139 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.111 | -0.139 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.111 | -0.139 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.111 | -0.139 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.111 | -0.129 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.111 | -0.129 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.111 | -0.129 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.111 | -0.129 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.103 | -0.117 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.103 | -0.117 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.103 | -0.117 |
KH | Potassium hydride | rKH | 2.243 | 2.348 | 0.105 |
C2 | Carbon diatomic | rCC | 1.243 | 1.325 | 0.083 |
VO | Vanadium monoxide | rVO | 1.589 | 1.654 | 0.065 |
B2 | Boron diatomic | rBB | 1.590 | 1.529 | -0.061 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.653 | 0.058 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.841 | 0.056 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.710 | -0.055 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.040 | 0.052 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.526 | 0.051 |