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 | 2.140 | -0.310 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.140 | -0.310 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.140 | -0.310 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.140 | -0.310 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.143 | -0.257 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.143 | -0.257 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.143 | -0.257 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.972 | 0.214 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.285 | 0.175 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.285 | 0.175 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.285 | 0.175 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.285 | 0.175 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.285 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.285 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.285 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.285 | -0.165 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.479 | 0.159 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.275 | -0.125 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.275 | -0.125 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.275 | -0.125 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.275 | -0.125 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.275 | -0.125 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.275 | -0.125 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.143 | -0.117 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.143 | -0.117 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.143 | -0.117 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.140 | -0.110 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.140 | -0.110 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.140 | -0.110 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.140 | -0.110 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.140 | -0.100 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.140 | -0.100 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.140 | -0.100 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.140 | -0.100 |
C2 | Carbon diatomic | rCC | 1.243 | 1.341 | 0.098 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.739 | 0.096 |
VO | Vanadium monoxide | rVO | 1.589 | 1.668 | 0.078 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.143 | -0.077 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.143 | -0.077 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.143 | -0.077 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.065 | 0.077 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.550 | 0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.661 | 0.071 |
H2S2 | Disulfane | rSS | 2.056 | 2.123 | 0.066 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.594 | 0.064 |
SiF | silicon monofluoride | rSiF | 1.604 | 1.668 | 0.064 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.139 | 0.061 |
S3 | Sulfur trimer | rSS | 1.917 | 1.977 | 0.060 |
SiF+ | silicon monofluoride cation | rFSi | 1.527 | 1.586 | 0.059 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.658 | 0.059 |
AlC | Aluminum carbide | rCAl | 1.955 | 2.012 | 0.057 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.946 | 0.057 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.275 | 0.055 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.275 | 0.055 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.275 | 0.055 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.275 | 0.055 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.275 | 0.055 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.275 | 0.055 |
NaS | Sodium sulfide | rNaS | 2.489 | 2.543 | 0.054 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.766 | 0.052 |
NaCl | Sodium Chloride | rNaCl | 2.361 | 2.411 | 0.050 |