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Comparison of experiment and theory for rPS

18 10 23 14 56
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 1 0.055
PM6 1 0.365
composite G2 1 0.060
G3 1 0.060
G3B3 1 0.025
G3MP2 1 0.060
G4 1 0.024
CBS-Q 1 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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1 0.027 1 0.381 1 0.037 1 0.287 1 0.060 1 0.060 1 0.062 1 0.056 1 0.056 1 0.029 1 0.013 1 0.064 1 0.064 1 0.034 1 0.022 1 0.063 1 0.033 1 0.022 1 0.025 1 0.025 1 0.026 1 0.064 1 0.033
ROHF   1 0.096 1 0.026 1 0.092 1 0.017 1 0.017 1 0.017 1 0.022 1 0.022   1 0.030 1 0.013 1 0.008 1 0.021 1 0.026 1 0.004 1 0.021 1 0.026 1 0.017 1 0.016 1 0.016 1 0.004 1 0.021
density functional LSDA 1 0.020 1 0.127 1 0.005 1 0.125 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 1 0.043 1 0.164 1 0.033 1 0.158 1 0.052 1 0.048 1 0.048 1 0.043 1 0.043 1 0.035 1 0.025 1 0.048 1 0.054 1 0.035   1 0.055 1 0.035   1 0.027 1 0.027 1 0.029 1 0.055 1 0.035
B1B95 1 0.008 1 0.116 1 0.005 1 0.113 1 0.003 1 0.006 1 0.005 1 0.001 1 0.001 1 0.003   1 0.004 1 0.014 1 0.005   1 0.012 1 0.005   1 0.002 1 0.002 1 0.000 1 0.012 1 0.005
B3LYP 1 0.021 1 0.134 1 0.009 1 0.131 1 0.023 1 0.023 1 0.022 1 0.017 1 0.017 1 0.011 1 0.002 1 0.023 1 0.030 1 0.011 1 0.005 1 0.030 1 0.011 1 0.005 1 0.011 1 0.010 1 0.012 1 0.030 1 0.011
B3LYPultrafine   1 0.135     1 0.023 1 0.023 1 0.023 1 0.017   1 0.011 1 0.002 1 0.023 1 0.030 1 0.011   1 0.030 1 0.024   1 0.011 1 0.010 1 0.012 1 0.030 1 0.011
B3PW91 1 0.015 1 0.125 1 0.002 1 0.121 1 0.013 1 0.013 1 0.013 1 0.007 1 0.007 1 0.003 1 0.005 1 0.014 1 0.021 1 0.004   1 0.022 1 0.003   1 0.005 1 0.005 1 0.006 1 0.022 1 0.003
mPW1PW91 1 0.009 1 0.120 1 0.003 1 0.115 1 0.008 1 0.008 1 0.008 1 0.002 1 0.002 1 0.002 1 0.010 1 0.009 1 0.016 1 0.001   1 0.017 1 0.001   1 0.001 1 0.001 1 0.003 1 0.017 1 0.001
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 0.015 1 0.002 1 0.009 1 0.007   1 0.010 1 0.007   1 0.003 1 0.003 1 0.002 1 0.010 1 0.007
PBEPBE 1 0.032 1 0.148 1 0.021 1 0.143 1 0.034 1 0.034 1 0.033 1 0.029 1 0.029 1 0.022 1 0.014 1 0.034 1 0.041 1 0.023   1 0.041 1 0.022   1 0.019 1 0.019 1 0.021 1 0.041 1 0.023
PBEPBEultrafine         1 0.034 1 0.034 1 0.034 1 0.029   1 0.022 1 0.014 1 0.034 1 0.041 1 0.023   1 0.041 1 0.023   1 0.019 1 0.019 1 0.021 1 0.041 1 0.023
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 0.010 1 0.009 1 0.016 1 0.001   1 0.017 1 0.001   1 0.001 1 0.001 1 0.003 1 0.017 1 0.001
HSEh1PBE 1 0.009 1 0.122 1 0.001 1 0.118 1 0.009 1 0.009 1 0.009 1 0.004 1 0.004 1 0.001 1 0.009 1 0.011 1 0.017 1 0.000   1 0.018 1 0.000   1 0.002 1 0.002 1 0.004 1 0.018 1 0.000
TPSSh 1 0.020 1 0.136 1 0.008 1 0.129 1 0.029 1 0.018 1 0.029 1 0.013 1 0.012 1 0.008 1 0.000 1 0.019 1 0.026 1 0.022 1 0.003 1 0.027 1 0.008 1 0.003 1 0.009 1 0.009 1 0.010 1 0.028 1 0.008
wB97X-D 1 0.004 1 0.107 1 0.008 1 0.104 1 0.002 1 0.002 1 0.002 1 0.003 1 0.003 1 0.007 1 0.015 1 0.004 1 0.011 1 0.006 1 0.011 1 0.012 1 0.006 1 0.012       1 0.012 1 0.006
B97D3 1 0.036 1 0.150 1 0.020 1 0.146 1 0.033 1 0.033 1 0.033 1 0.028 1 0.028 1 0.021 1 0.012 1 0.034 1 0.040 1 0.021 1 0.015 1 0.041 1 0.020 1 0.015       1 0.041 1 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) 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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.029 1 0.189 1 0.080 1 0.175 1 0.042 1 0.079 1 0.080 1 0.038 1 0.083 1 0.037 1 0.072 1 0.072 1 0.063 1 0.071 1 0.030 1 0.059 1 0.071 1 0.031 1 0.034 1 0.033 1 0.034 1 0.061 1 0.035
MP2=FULL 1 0.028 1 0.190 1 0.044 1 0.169 1 0.080 1 0.080 1 0.081 1 0.083 1 0.083 1 0.034 1 0.073 1 0.050 1 0.064 1 0.034 1 0.029 1 0.058 1 0.032 1 0.029 1 0.030 1 0.026 1 0.030 1 0.062 1 0.032
ROMP2 1 0.027 1 0.004 1 0.004 1 0.163 1 0.017 1 0.017 1 0.017 1 0.010 1 0.010 1 0.011 1 0.001 1 0.022 1 0.033 1 0.011   1 0.038     1 0.003 1 0.004 1 0.003 1 0.038 1 0.012
MP3         1 0.068   1 0.028         1 0.040 1 0.046 1 0.027         1 0.019 1 0.019 1 0.019   1 0.026
MP3=FULL   1 0.209 1 0.073 1 0.186 1 0.026 1 0.069 1 0.070 1 0.073 1 0.073 1 0.068 1 0.068 1 0.040 1 0.045 1 0.026   1 0.051 1 0.024   1 0.016 1 0.013 1 0.016 1 0.052 1 0.024
MP4         1 0.063     1 0.069 1 0.052   1 0.064 1 0.058 1 0.065     1 0.068 1 0.041   1 0.037 1 0.036 1 0.037 1 0.046 1 0.041
MP4=FULL         1 0.053       1 0.052   1 0.065   1 0.064     1 0.067 1 0.037   1 0.034 1 0.031 1 0.035 1 0.047  
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 0.005 1 0.024 1 0.031 1 0.023   1 0.035 1 0.014   1 0.013 1 0.013 1 0.014 1 0.035 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 0.004 1 0.025 1 0.031 1 0.013   1 0.035 1 0.012   1 0.011 1 0.011 1 0.013 1 0.034 1 0.012
B2PLYP=FULLultrafine   1 0.098 1 0.008 1 0.094 1 0.021 1 0.021 1 0.020 1 0.016 1 0.016 1 0.012 1 0.004 1 0.025 1 0.031 1 0.013   1 0.035 1 0.012         1 0.034 1 0.012
Configuration interaction CID   1 0.221 1 0.033 1 0.139 1 0.053     1 0.062     1 0.064   1 0.041 1 0.021         1 0.028 1 0.029 1 0.028 1 0.040 1 0.020
CISD   1 0.181 1 0.031 1 0.150 1 0.026     1 0.028     1 0.054   1 0.016 1 0.020         1 0.021 1 0.022 1 0.021 1 0.016 1 0.019
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.193 1 0.002 1 0.191 1 0.015 1 0.026 1 0.014 1 0.008 1 0.022 1 0.018 1 0.007 1 0.031 1 0.029 1 0.002   1 0.043 1 0.016   1 0.013 1 0.013 1 0.013 1 0.033 1 0.016
QCISD(T)         1 0.025     1 0.019     1 0.007 1 0.039 1 0.049 1 0.025   1 0.054 1 0.025   1 0.009 1 0.009 1 0.009 1 0.044  
QCISD(T)=FULL         1 0.030   1 0.030       1 0.004   1 0.047 1 0.021 1 0.003 1 0.052 1 0.018 1 0.003       1 0.043  
QCISD(TQ)                         1 0.043 1 0.018     1 0.019            
QCISD(TQ)=FULL                         1 0.041 1 0.023             1 0.014    
Coupled Cluster CCD   1 0.205 1 0.036 1 0.150 1 0.061 1 0.037 1 0.037 1 0.068 1 0.034 1 0.027 1 0.066 1 0.040 1 0.045 1 0.026   1 0.048 1 0.025   1 0.017 1 0.016 1 0.017 1 0.046 1 0.025
CCSD         1 0.016 1 0.016 1 0.015 1 0.008 1 0.008 1 0.016 1 0.007 1 0.027 1 0.035 1 0.014 1 0.009 1 0.039 1 0.014 1 0.009 1 0.002 1 0.009 1 0.001 1 0.033 1 0.014
CCSD=FULL         1 0.022         1 0.003 1 0.012 1 0.027 1 0.034 1 0.013 1 0.013 1 0.037 1 0.011 1 0.014       1 0.031 1 0.011
CCSD(T)         1 0.023 1 0.023 1 0.023 1 0.016 1 0.016   1 0.002 1 0.039 1 0.048 1 0.012 1 0.000 1 0.042 1 0.024 1 0.001 1 0.004 1 0.004 1 0.004 1 0.042 1 0.024
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 0.013 1 0.016   1 0.019
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 daug-cc-pVDZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.298 1 0.086 1 0.296 1 0.080 1 0.362 1 0.346     1 0.017
ROHF                 1 0.029
density functional BLYP                 1 0.026
B1B95   1 0.039             1 0.012
B3LYP 1 0.153 1 0.043 1 0.152 1 0.041 1 0.155 1 0.134     1 0.003
B3LYPultrafine                 1 0.003
B3PW91                 1 0.004
mPW1PW91                 1 0.009
M06-2X                 1 0.014
PBEPBE                 1 0.015
PBEPBEultrafine                 1 0.015
PBE1PBE                 1 0.008
HSEh1PBE                 1 0.007
TPSSh                 1 0.001
wB97X-D 1 0.130 1 0.027 1 0.127 1 0.024 1 0.129 1 0.107     1 0.014
B97D3                 1 0.012
Moller Plesset perturbation MP2 1 0.213 1 0.055 1 0.202 1 0.062 1 0.212 1 0.181     1 0.031
MP2=FULL                 1 0.030
ROMP2                 1 0.001
MP3=FULL                 1 0.069
MP4                 1 0.036
MP4=FULL                 1 0.034
B2PLYP                 1 0.006
B2PLYP=FULL                 1 0.004
B2PLYP=FULLultrafine                 1 0.004
Configuration interaction CID                 1 0.064
CISD                 1 0.054
Quadratic configuration interaction QCISD                 1 0.007
QCISD(T)                 1 0.015
QCISD(T)=FULL                 1 0.012
Coupled Cluster CCD                 1 0.066
CCSD                 1 0.012
CCSD=FULL                 1 0.012
CCSD(T)                 1 0.017
CCSD(T)=FULL                 1 0.016
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.