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Geometry Comparison

AlS (Aluminum sulfide)


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

Experimental bond length is 2.029  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.801
PM3 1.789
PM6 1.982
composite G2 2.026
G3 2.026
G3B3 2.056
G3MP2 2.026
G4 2.039
CBS-Q 2.026

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.958 2.146 2.019 2.157 2.026 2.026 2.026 2.023 2.023 2.020 2.018 2.030 2.043 2.028 2.021 2.047 2.028 2.021 2.020 2.028
ROHF   2.101 2.006   2.010 2.010 2.010 2.008         2.024 2.010            
density functional LSDA 1.948 2.104 2.033 2.108 2.039 2.039 2.039 2.034 2.034 2.029     2.054 2.034   2.055        
BLYP 1.974 2.141 2.066 2.148 2.057 2.076 2.076 2.072 2.072 2.065     2.089 2.071   2.092        
B1B95 1.948   2.035 2.115 2.038 2.040 dnf 2.036 2.036 2.034     2.056 2.038   dnf        
B3LYP 1.961 2.127 2.048 2.133 2.055 2.055 2.056 2.052 2.052 2.047 2.045 2.057 2.070 2.053 2.046 2.073 2.053 2.046 2.045  
B3LYPultrafine         2.056                       2.043      
B3PW91 1.953 2.115 2.038 2.119 2.042 2.042 2.042 2.039 2.039 2.035     2.059 2.041   2.061        
mPW1PW91 1.949 2.112 2.034 2.115 2.038 2.038 2.038 2.034 2.035 2.031     2.054 2.037   2.057        
M06-2X     2.023   2.032           2.026                  
PBEPBE 1.963 2.127     2.059 2.059 2.059 2.056 2.056 2.051 2.049   2.074 2.056     2.056   2.049  
PBEPBEultrafine         2.059                              
PBE1PBE         2.039                              
HSEh1PBE   2.116     2.041   2.041             2.040            
TPSSh         2.039   2.039     2.034       2.038            
wB97X-D     2.029   2.033   2.033   2.030     2.034 2.033 2.032     2.032      
B97D3   2.099     2.052   2.052   2.050   2.045 2.069   2.050     2.063     2.063
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.921 2.090 2.021 2.091 2.025 2.025 2.026 2.023 2.023 2.026   2.032 2.047 2.032 2.024 2.056 2.034 2.024 2.027  
MP2=FULL 1.937 2.091     2.024 2.024 2.024 2.024 2.024       2.046   2.002 2.055     2.023  
MP3         2.031   2.030                          
MP3=FULL         2.029   2.030                          
MP4         2.045     2.042           2.051            
B2PLYP         2.045   2.046             2.041            
B2PLYP=FULL   2.094     2.040   2.041                          
B2PLYP=FULLultrafine         2.045               2.063 2.045     2.045      
Configuration interaction CID         2.031     2.027                        
CISD         2.036                              
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.160     2.050   2.050 2.045 2.046       2.077 2.054         2.047  
QCISD(T)         2.053     2.048                        
Coupled Cluster CCD         2.036     2.032         2.063              
CCSD         2.044     2.040                        
CCSD(T)   2.147     2.048 2.048 2.048 2.044 2.044   2.046     2.055         2.048  
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 daug-cc-pVTZ

Calculated bond length 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 2.158 2.034 2.160 2.032 2.151 2.149     2.021
density functional B1B95 2.140 2.065              
B3LYP 2.144 2.066 2.144 2.066 2.140 2.121     2.038
PBEPBE                 2.041
Moller Plesset perturbation MP2 2.103 2.045 2.098 2.037 2.096 2.075     2.026
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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