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IV.D.1. (XII.C.1.)

Geometry Comparison

PS (phosphorus sulfide)


distance is atom 1 (S) to atom 2 (P)

Experimental bond length is 1.900  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.700
PM6 1.535
composite G2 1.960
G3 1.960
G3B3 1.923
G4 1.924
CBS-Q 1.960

Calculated bond length 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
hartree fock HF 1.873 2.281 1.937 2.187 1.960 1.960 1.962 1.956 1.956 1.929 1.913 1.964 1.964 1.934 1.922 1.963 1.933 1.922
ROHF   1.996 1.874   1.883 1.883 1.883 1.878         1.892 1.879        
density functional LSDA 1.920 2.027 1.905 2.025 1.919 1.919 1.918 1.911 1.911 1.906     1.926 1.906   1.926    
SVWN   2.027     1.919   1.918                      
BLYP 1.943 2.064 1.933 2.058 1.948 1.948 1.948 1.943 1.943 1.935     1.954 1.935   1.955    
B1B95 1.908 2.016 1.895 2.013 1.903 1.906 1.905 1.901 1.901 1.897     1.914 1.895   1.912    
B3LYP 1.921 2.034 1.909 2.031 1.923 1.923 1.922 1.917   1.911 1.902 1.923 1.930 1.911 1.905 1.930 1.911 1.905
B3LYPultrafine         1.923                       1.924  
B3PW91   2.025 1.902 2.021 1.913 1.913 1.913 1.907   1.903     1.921 1.904   1.922    
mPW1PW91   2.020   2.015 1.908 1.908 1.908 1.902 1.902 1.898     1.916 1.899   1.917    
M06-2X         1.900                          
PBEPBE   2.048     1.934 1.934 1.933 1.929 1.929 1.922 1.914   1.941 1.923     1.922  
PBEPBEultrafine         1.934                          
PBE1PBE         1.908                          
HSEh1PBE         1.909                          
TPSSh         1.929   1.929             1.922        
Moller Plesset perturbation MP2   2.089 1.820 2.075 1.821 1.821 1.820 1.818 1.817 1.937   1.828 1.837 1.829 1.825 1.840 1.829 1.825
MP2=FULL   2.090     1.820 1.820 1.819 1.817         1.836   1.825 1.839    
MP3         1.832   1.928                      
MP3=FULL         1.926                          
MP4         1.837     1.831           1.838        
B2PLYP         1.921                 1.923        
Configuration interaction CID         1.847     1.838                    
CISD         1.874                          
Quadratic configuration interaction QCISD   2.093     1.915   1.914 1.908         1.929          
QCISD(T)         1.925     1.919                    
Coupled Cluster CCD         1.839     1.832         1.853          
CCSD         1.916                          
CCSD(T)         1.923 1.923   1.916     1.902     1.912        

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.198 1.986 2.196 1.980 2.262 2.246
density functional B1B95   1.939        
B3LYP 2.053 1.943 2.052 1.941 2.055 2.034
Moller Plesset perturbation MP2 2.113 1.845 2.102 1.838 2.112 2.081
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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