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 | 2.098 | -0.352 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.098 | -0.352 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.098 | -0.352 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.098 | -0.352 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.000 | 0.242 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.098 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.098 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.098 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.098 | -0.152 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.098 | -0.142 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.098 | -0.142 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.098 | -0.142 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.098 | -0.142 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.323 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.423 | 0.103 |
C2 | Carbon diatomic | rCC | 1.243 | 1.314 | 0.072 |
VO | Vanadium monoxide | rVO | 1.589 | 1.660 | 0.071 |
B2 | Boron diatomic | rBB | 1.590 | 1.521 | -0.069 |
HCF | Fluoromethylene | rCH | 1.138 | 1.080 | -0.058 |