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Comparison of experiment and theory for rPS

Species with coordinate rPS
Species Name
PS phosphorus sulfide
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 AM1 1 0.162
PM3 2 0.200
PM6 1 0.365
composite G2 2 0.060
G3 2 0.060
G3B3 2 0.024
G3MP2 1 0.060
G4 1 0.024
CBS-Q 2 0.060

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 2 0.027 2 0.381 2 0.037 2 0.287 2 0.060 2 0.060 2 0.062 2 0.056 2 0.056 2 0.029 2 0.013 1 0.064 2 0.064 2 0.034 2 0.022 2 0.063 2 0.033 2 0.022 1 0.025 1 0.025 1 0.026
ROHF   2 0.096 2 0.026 1 0.092 2 0.017 2 0.017 2 0.017 2 0.022 1 0.022     1 0.013 2 0.008 2 0.021 1 0.026 1 0.004 1 0.021 1 0.026 1 0.017 1 0.016 1 0.016
density functional LSDA 2 0.020 2 0.127 2 0.005 2 0.125 2 0.019 2 0.019 2 0.018 2 0.011 2 0.011 2 0.006   1 0.017 2 0.026 2 0.006   2 0.026 1 0.005   1 0.006 1 0.006 1 0.008
SVWN   1 0.127     1 0.019 1 0.019 1 0.018 1 0.011 1 0.011 1 0.006   1 0.017 1 0.026 1 0.006   1 0.026 1 0.005   1 0.006 1 0.006 1 0.008
BLYP 2 0.043 2 0.164 2 0.033 2 0.158 3 0.050 2 0.048 2 0.048 2 0.043 2 0.043 2 0.035   1 0.048 2 0.054 2 0.035   2 0.055 1 0.035   1 0.027 1 0.027 1 0.029
B1B95 2 0.008 2 0.116 2 0.005 2 0.113 2 0.003 2 0.006 2 0.005 2 0.001 2 0.001 2 0.003   1 0.004 2 0.014 2 0.005   2 0.012 1 0.005   1 0.002 1 0.002 1 0.000
B3LYP 2 0.021 2 0.134 2 0.009 2 0.131 2 0.023 2 0.023 2 0.022 2 0.017 1 0.017 2 0.011 2 0.002 1 0.023 2 0.030 2 0.011 2 0.005 2 0.030 2 0.011 2 0.005 1 0.011 1 0.010 1 0.012
B3LYPultrafine   1 0.135     2 0.023 1 0.023 1 0.023 1 0.017       1 0.023 1 0.030 1 0.011   1 0.030 1 0.024   1 0.011 1 0.010 1 0.012
B3PW91 1 0.015 2 0.125 2 0.002 2 0.121 2 0.013 2 0.013 2 0.013 2 0.007 1 0.007 2 0.003   1 0.014 2 0.021 2 0.004   2 0.022     1 0.005 1 0.005 1 0.006
mPW1PW91 1 0.009 2 0.120 1 0.003 2 0.115 2 0.008 2 0.008 2 0.008 2 0.002 2 0.002 2 0.002   1 0.009 2 0.016 2 0.001   2 0.017 1 0.001   1 0.001 1 0.001 1 0.003
M06-2X 1 0.005 1 0.107 1 0.011 1 0.105 1 0.000 1 0.001 1 0.000 1 0.005 1 0.005 1 0.007   1 0.002 1 0.009 1 0.007   1 0.010 1 0.007   1 0.003 1 0.003 1 0.002
PBEPBE 1 0.032 2 0.148 1 0.021 1 0.143 2 0.034 2 0.034 2 0.033 2 0.029 2 0.029 2 0.022 2 0.014 1 0.034 2 0.041 2 0.023   1 0.041 2 0.022   1 0.019 1 0.019 1 0.021
PBEPBEultrafine         2 0.034 1 0.034 1 0.034 1 0.029       1 0.034 1 0.041 1 0.023   1 0.041 1 0.023   1 0.019 1 0.019 1 0.021
PBE1PBE 1 0.008 1 0.002 1 0.002 1 0.116 1 0.008 1 0.008 1 0.008 1 0.003 1 0.003 1 0.002   1 0.009 1 0.016 1 0.001   1 0.017 1 0.001   1 0.001 1 0.001 1 0.003
HSEh1PBE 1 0.009 1 0.122 1 0.001 1 0.118 2 0.009 1 0.009 1 0.009 1 0.004 1 0.004 1 0.001   1 0.011 1 0.017 1 0.000   1 0.018 1 0.000   1 0.002 1 0.002 1 0.004
TPSSh   1 0.136 1 0.008 1 0.129 1 0.029 1 0.018 1 0.029 1 0.013   1 0.021   1 0.019 1 0.026 1 0.022   1 0.027 1 0.008   1 0.009 1 0.009 1 0.010
wB97X-D     1 0.006   1 0.016   1 0.016   1 0.012     1 0.017 1 0.016 1 0.009     1 0.009        
B97D3   1 0.115     1 0.041       1 0.038               1 0.032        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 1 0.029 2 0.189 2 0.080 2 0.175 3 0.069 2 0.079 2 0.080 3 0.071 2 0.083 2 0.037   1 0.072 2 0.063 2 0.071 2 0.057 2 0.060 2 0.071 2 0.057 1 0.034 1 0.033 1 0.034
MP2=FULL 1 0.028 2 0.190 1 0.044 1 0.169 2 0.080 2 0.080 2 0.081 2 0.083 1 0.083 1 0.034   1 0.050 2 0.064 1 0.034 2 0.057 2 0.060 1 0.032 1 0.029 1 0.030 1 0.026 1 0.030
ROMP2                                     1 0.003 1 0.004 1 0.003
MP3         2 0.068   1 0.028         1 0.040 1 0.046 1 0.027         1 0.019 1 0.019 1 0.019
MP3=FULL         1 0.026             1 0.040 1 0.045 1 0.026         1 0.016 1 0.013 1 0.016
MP4         2 0.063     2 0.069 1 0.052     1 0.058 1 0.065 1 0.062   1 0.068 1 0.041   1 0.037 1 0.036 1 0.037
MP4=FULL         1 0.053       1 0.052       1 0.064     1 0.067 1 0.037   1 0.034 1 0.031 1 0.035
B2PLYP 1 0.021 1 0.099 1 0.009 1 0.094 1 0.021 1 0.021 1 0.021 1 0.016 1 0.016 1 0.014   1 0.024 1 0.031 1 0.023   1 0.035 1 0.014   1 0.013 1 0.013 1 0.014
B2PLYP=FULL 1 0.021 1 0.108 1 0.008 1 0.094 1 0.022 1 0.021 1 0.022 1 0.016 1 0.016 1 0.011   1 0.025 1 0.031 1 0.013   1 0.035 1 0.012   1 0.011 1 0.011 1 0.013
Configuration interaction CID   1 0.221 1 0.033 1 0.139 2 0.053     2 0.062                     1 0.028 1 0.029 1 0.028
CISD   1 0.181 1 0.031 1 0.150 2 0.026     1 0.028                     1 0.021 1 0.022 1 0.021
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   2 0.193 1 0.002 1 0.191 2 0.015 1 0.026 2 0.014 2 0.008 1 0.022 1 0.018   1 0.031 2 0.029 1 0.002   1 0.043 1 0.016   1 0.013 1 0.013 1 0.013
QCISD(T)         2 0.025     2 0.019       1 0.039 1 0.049 1 0.025   1 0.054 1 0.025   1 0.009 1 0.009 1 0.009
QCISD(T)=FULL         1 0.030   1 0.030           1 0.047 1 0.021   1 0.052 1 0.018        
QCISD(TQ)                         1 0.043 1 0.018     1 0.019        
QCISD(TQ)=FULL                         1 0.041                
Coupled Cluster CCD     1 0.036 1 0.150 2 0.061 1 0.037 1 0.037 2 0.068 1 0.034 1 0.027   1 0.040 2 0.046 1 0.026   1 0.048 1 0.025   1 0.017 1 0.016 1 0.017
CCSD         2 0.016         1 0.016   1 0.027 1 0.035 1 0.014   1 0.039 1 0.014 1 0.009 1 0.002 1 0.009 1 0.001
CCSD=FULL         1 0.022             1 0.027 1 0.034 1 0.013   1 0.037 1 0.011   1 0.005 1 0.003 1 0.006
CCSD(T)         2 0.023 2 0.023   2 0.016     2 0.002 1 0.039 1 0.048 2 0.012 1 0.000 1 0.042 1 0.024 1 0.001 1 0.004 1 0.004 1 0.004
CCSD(T)=FULL         1 0.031             1 0.039 1 0.046 1 0.022 1 0.013 1 0.051 1 0.019     1 0.013 1 0.016
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ

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 0.298 2 0.086 2 0.296 2 0.080 2 0.362 2 0.346
density functional B1B95   1 0.039        
B3LYP 2 0.153 2 0.043 2 0.152 2 0.041 2 0.155 2 0.134
Moller Plesset perturbation MP2 2 0.213 2 0.055 2 0.202 2 0.062 2 0.212 2 0.181
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.