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Comparison of experiment and theory for rMgS

Species with coordinate rMgS
Species Name
MgS magnesium 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 PM3 1 0.305
PM6 1 0.209
composite G2 1 0.007
G3 1 0.007
G3B3 1 0.020
G4 1 0.006
CBS-Q 1 0.007

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF   1 0.079 1 0.004 1 0.079 2 0.007 1 0.007 1 0.008 1 0.006 1 0.006 1 0.006 1 0.008 1 0.035 1 0.003 1 0.005   1 0.006   1 0.002 1 0.006 1 0.005
density functional LSDA 1 0.165 1 0.051 1 0.004 1 0.045 1 0.002 1 0.002 1 0.000 1 0.002 1 0.002 1 0.018       1 0.000 1 0.014   1 0.007      
BLYP   1 0.086 1 0.032 1 0.086 2 0.033 1 0.038 1 0.041 1 0.040 1 0.040 1 0.023             1 0.047      
B1B95 1 0.157   1 0.009 1 0.058 1 0.007 1 0.009 1 0.010 1 0.009 1 0.009 1 0.005       1 0.010 1 0.005   1 0.015      
B3LYP 1 0.144 1 0.072 1 0.015 1 0.071 1 0.020 1 0.020 1 0.022 1 0.021   1 0.006 1 0.007 1 0.032 1 0.005 1 0.020 1 0.009 1 0.006   1 0.010 1 0.007 1 0.008
B3LYPultrafine         1 0.020                         1 0.009    
B3PW91   1 0.068 1 0.012 1 0.063 1 0.012 1 0.012 1 0.013 1 0.011   1 0.002             1 0.019      
mPW1PW91 1 0.143 1 0.065   1 0.060 1 0.007 1 0.007 1 0.009 1 0.007 1 0.007 1 0.006             1 0.015      
M06-2X     1 0.005   1 0.008                              
PBEPBE   1 0.079     1 0.026 1 0.026 1 0.028 1 0.027 1 0.027 1 0.012 1 0.012   1 0.010 1 0.027 1 0.015         1 0.013
PBEPBEultrafine         1 0.026                              
PBE1PBE         1 0.007                              
HSEh1PBE   1 0.067     1 0.009   1 0.011               1 0.002          
TPSSh         1 0.012   1 0.013     1 0.003         1 0.005          
wB97X-D     1 0.002   1 0.000   1 0.002   1 0.000     1 0.009   1 0.002 1 0.008     1 0.007    
B97D3   1 0.063     1 0.026   1 0.027   1 0.026   1 0.017       1 0.019     1 0.027    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   1 0.081 1 0.013 1 0.080 2 0.014 1 0.015 1 0.018 2 0.017 1 0.018 1 0.011   1 0.031 1 0.010 1 0.024   1 0.009 1 0.042 1 0.017 1 0.011 1 0.012
MP2=FULL   1 0.083     1 0.013 1 0.013 1 0.016 1 0.018               1 0.005 1 0.041     1 0.001
MP3         1 0.021   1 0.016                          
MP3=FULL         1 0.015   1 0.016                          
MP4         1 0.030     1 0.032             1 0.025          
B2PLYP         1 0.018                   1 0.009          
Configuration interaction CID         1 0.017     1 0.017                        
CISD         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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1 0.129     1 0.034   1 0.035 1 0.034 1 0.034         1 0.043 1 0.024         1 0.022
QCISD(T)         1 0.036     1 0.037                        
Coupled Cluster CCD         1 0.025     1 0.026           1 0.035            
CCSD         1 0.029     1 0.029                        
CCSD(T)   1 0.112     1 0.032 1 0.032 1 0.034 1 0.033 1 0.033   1 0.025     1 0.043 1 0.026   1 0.060 1 0.031   1 0.025
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1 0.082 1 0.009 1 0.084 1 0.009 1 0.052 1 0.079
density functional B1B95           1 0.027        
B3LYP         1 0.081 1 0.028 1 0.082 1 0.029 1 0.058 1 0.073
Moller Plesset perturbation MP2         1 0.093 1 0.030 1 0.086 1 0.022 1 0.070 1 0.078
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.