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Comparison of experiment and theory for rGaAs

Species with coordinate rGaAs
Species Name
GaAs Gallium arsenide
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical PM3 1 0.780
PM6 2 0.491
composite G2 2 0.018
G3 2 0.044
G3B3 2 0.053
G4 2 0.041
CBS-Q 2 0.012

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2 0.314 2 0.132 2 0.020 2 0.058 1 0.009 2 0.020 2 0.009 2 0.049 2 0.049 2 0.049 2 0.049 2 0.049 2 0.048 2 0.046 2 0.055 2 0.050 2 0.047
ROHF   1 0.150 1 0.028 1 0.073 1 0.009 1 0.009 1 0.001 1 0.058 1 0.058   1 0.058 1 0.060 1 0.056 1 0.054 1 0.062 1 0.057 1 0.054
density functional LSDA 2 0.514 2 0.030 2 0.030 1 0.011 2 0.061 2 0.061 2 0.055 2 0.005 2 0.005 2 0.095 2 0.004 2 0.004 2 0.010   2 0.007 2 0.010  
SVWN   2 0.043     2 0.061 2 0.061 2 0.055 2 0.005 2 0.005 2 0.095   2 0.004 2 0.010   2 0.007 2 0.010  
BLYP 2 0.486 2 0.115 2 0.050 2 0.085 4 0.028 2 0.033 2 0.045 2 0.092 2 0.092 2 0.009 2 0.092 2 0.100 2 0.087        
B1B95 2 0.475 2 0.004 2 0.004 2 0.024 2 0.037 2 0.037 1 0.030 2 0.025 2 0.025 2 0.071 2 0.026 2 0.027 2 0.023   2 0.032 2 0.025  
B3LYP 2 0.571 2 0.257 2 0.022 2 0.056 2 0.003 2 0.003 2 0.009 2 0.058 2 0.058 2 0.038 2 0.058 2 0.064 2 0.054 2 0.055 2 0.069 2 0.055 2 0.054
B3LYPultrafine   2 0.257     2 0.003 2 0.003 2 0.009 2 0.058     2 0.059 2 0.064 2 0.055   2 0.069 2 0.056  
B3PW91 2 0.568 2 0.261 2 0.011 2 0.036 2 0.022 2 0.022 2 0.014 2 0.036 2 0.036 2 0.058 2 0.037 2 0.041 2 0.034        
mPW1PW91 2 0.473 2 0.094 2 0.007 2 0.030 2 0.029 2 0.029 2 0.021 2 0.029 2 0.029 2 0.064 2 0.030 2 0.034 2 0.027   2 0.038 2 0.028  
M06-2X 2 0.510 2 0.081 4 0.018 2 0.040 2 0.026 2 0.026 2 0.018 2 0.039 2 0.039 2 0.052 2 0.044 2 0.040 2 0.041   2 0.047 2 0.042  
PBEPBE 1 0.489 2 0.132 2 0.030 2 0.057 2 0.002 2 0.002 2 0.008 2 0.057 2 0.057 2 0.040 2 0.059 2 0.064 2 0.054   2 0.068 2 0.055  
PBEPBEultrafine   2 0.132     2 0.002 2 0.002 2 0.008 2 0.058     2 0.059 2 0.064 2 0.055   2 0.068 2 0.056  
PBE1PBE 2 0.475 2 0.007 2 0.007 2 0.031 2 0.030 2 0.030 2 0.022 2 0.029 2 0.029 2 0.065 2 0.030 2 0.033 2 0.027   2 0.038 2 0.028  
HSEh1PBE 2 0.475 2 0.093 2 0.007 2 0.033 2 0.027 2 0.027 2 0.019 2 0.032 2 0.032 2 0.062 2 0.033 2 0.036 2 0.030   2 0.041 2 0.031  
TPSSh   1 0.111 2 0.015 1 0.045 2 0.021 2 0.021 2 0.012 2 0.039   2 0.053 2 0.039 2 0.044 2 0.035   2 0.048 2 0.036  
wB97X-D     2 0.010   2 0.038   2 0.031   2 0.134   2 0.013 2 0.031 2 0.010     2 0.011  
B97D3   2 0.146     2 0.106       2 0.139             2 0.139  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2 0.450 2 0.130 2 0.009 2 0.065 4 0.008 2 0.008 2 0.010 4 0.047 2 0.053 2 0.050 2 0.013 2 0.029 2 0.016 2 0.015 2 0.044 2 0.012 2 0.021
MP2=FULL 2 0.451 2 0.129 2 0.012 2 0.060 2 0.027 2 0.027 2 0.016 2 0.023 2 0.023 2 0.117 2 0.012 2 0.023 2 0.044 2 0.025 2 0.037 2 0.044 2 0.040
ROMP2 1 0.523 1 0.004 1 0.004 1 0.072 1 0.000 1 0.000 1 0.010 1 0.056 1 0.056 1 0.046 1 0.014 1 0.034 1 0.011   1 0.045    
MP3         2 0.010   2 0.017       2 0.027 2 0.037 2 0.007        
MP3=FULL         2 0.019   2 0.008       2 0.031 2 0.032 2 0.020        
MP4   2 0.144     2 0.012       2 0.065   2 0.024 2 0.041 1 0.000   2 0.057 2 0.005  
MP4=FULL   2 0.143     2 0.015       2 0.036     2 0.034 2 0.036   2 0.050 2 0.033  
B2PLYP 2 0.453 2 0.111 2 0.011 2 0.058 2 0.007 2 0.007 2 0.005 2 0.053 2 0.053 2 0.045 2 0.038 2 0.047 2 0.028   2 0.056 2 0.030  
B2PLYP=FULL 2 0.453 2 0.111 2 0.009 2 0.055 2 0.015 2 0.015 2 0.005 2 0.042 2 0.042 2 0.069 2 0.037 2 0.044 2 0.019   2 0.053 2 0.020  
Configuration interaction CID   2 0.138 2 0.014 2 0.071 2 0.011     2 0.056                  
CISD   2 0.145 2 0.014 2 0.078 2 0.011     2 0.058                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.155 2 0.016 2 0.088 2 0.013 2 0.013 2 0.021 2 0.064 2 0.064 2 0.048 2 0.030 2 0.044 2 0.008   2 0.058 2 0.007  
QCISD(T)         2 0.016           2 0.034 2 0.048 2 0.008   2 0.062 2 0.009  
QCISD(T)=FULL         2 0.014   2 0.008         2 0.041 2 0.026 2 0.009 2 0.055 2 0.024 2 0.019
QCISD(TQ)         2 0.017   2 0.025         2 0.049 2 0.009 1 0.002 2 0.063 2 0.011  
QCISD(TQ)=FULL         2 0.014   2 0.009         2 0.042     2 0.057    
Coupled Cluster CCD   2 0.142 2 0.014 2 0.076 2 0.012 2 0.012 2 0.017 2 0.060 2 0.060 2 0.050 2 0.028 2 0.040 2 0.008   2 0.054 2 0.007  
CCSD         2 0.013           2 0.030 2 0.043 2 0.008 2 0.007 2 0.056 2 0.007 2 0.010
CCSD=FULL         2 0.018           2 0.031 2 0.037 2 0.026 2 0.011 2 0.050 2 0.025 2 0.022
CCSD(T)         2 0.015           2 0.033 2 0.046 2 0.008 2 0.007 2 0.061 2 0.009 2 0.007
CCSD(T)=FULL         2 0.015           2 0.034 2 0.040 2 0.026 2 0.009 2 0.054 2 0.023 2 0.020
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2 0.086   2 0.086   2 0.166 2 0.160
density functional B3LYP 2 0.099   2 0.099   2 0.210 2 0.212
Moller Plesset perturbation MP2 2 0.043   2 0.043   2 0.244 2 0.235
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.