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Comparison of experiment and theory for rAlS

Species with coordinate rAlS
Species Name
AlS Aluminum 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 0.228
PM3 2 0.240
PM6 1 0.047
composite G2 2 0.003
G3 2 0.003
G3B3 1 0.027
G3MP2 1 0.003
G4 1 0.010
CBS-Q 2 0.003

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
hartree fock HF 2 0.071 2 0.117 2 0.010 2 0.128 2 0.003 2 0.003 2 0.003 2 0.006 2 0.006 2 0.009 2 0.011 1 0.001 2 0.014 2 0.001 2 0.008 2 0.018 2 0.001 2 0.008 2 0.009
ROHF   2 0.072 2 0.023   2 0.019 2 0.019 2 0.019 2 0.021         2 0.005 2 0.019          
density functional LSDA 1 0.081 2 0.075 2 0.004 1 0.079 1 0.010 2 0.010 2 0.010 1 0.005 2 0.005 2 0.000     2 0.025 2 0.005   2 0.026      
SVWN   1 0.075     1 0.010   1 0.010         1 0.010              
BLYP 2 0.055 2 0.112 2 0.037 2 0.119 3 0.042 2 0.047 2 0.047 2 0.043 2 0.043 2 0.036     2 0.060 2 0.042   2 0.063      
B1B95 2 0.081 2 0.081 2 0.006 2 0.086 2 0.009 2 0.011   2 0.007 2 0.007 2 0.005     2 0.027 2 0.009          
B3LYP 2 0.068 2 0.098 2 0.019 2 0.104 2 0.026 2 0.026 2 0.027 2 0.023 1 0.023 2 0.018 2 0.016 1 0.028 2 0.041 2 0.024 1 0.017 2 0.044 2 0.024 2 0.017 2 0.016
B3LYPultrafine         2 0.027                       1 0.014    
B3PW91 1 0.076 2 0.086 2 0.009 2 0.090 2 0.013 2 0.013 2 0.013 2 0.010 1 0.010 2 0.006     2 0.030 2 0.012   2 0.032      
mPW1PW91 1 0.080 2 0.083 1 0.005 2 0.086 2 0.009 2 0.009 2 0.009 2 0.005 2 0.006 2 0.002     2 0.025 2 0.008   2 0.028      
M06-2X     1 0.001   1 0.003                            
PBEPBE 1 0.066 2 0.098     2 0.030 2 0.030 2 0.030 2 0.027 2 0.027 2 0.022 2 0.020   2 0.045 2 0.027     1 0.027   2 0.020
PBEPBEultrafine         2 0.030                            
PBE1PBE         1 0.010                            
HSEh1PBE   1 0.087     1 0.012   1 0.012             1 0.011          
TPSSh         1 0.010   1 0.010     1 0.005       1 0.009          
wB97X-D     1 0.000   1 0.004   1 0.004   1 0.001     1 0.005 1 0.004 1 0.003     1 0.003    
B97D3   1 0.070     1 0.023       1 0.021               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
Moller Plesset perturbation MP2 1 0.108 2 0.061 2 0.008 2 0.062 3 0.004 2 0.004 2 0.003 3 0.006 2 0.006 2 0.003   1 0.003 2 0.018 2 0.003 1 0.005 2 0.027 2 0.005 1 0.005 1 0.002
MP2=FULL 1 0.092 2 0.062     2 0.005 2 0.005 2 0.005 2 0.005 1 0.005       2 0.017   1 0.027 1 0.026     1 0.006
MP3         2 0.002   1 0.001                        
MP3=FULL         1 0.000   1 0.001                        
MP4         2 0.016     2 0.013           1 0.022          
B2PLYP         1 0.016   1 0.017             1 0.012          
B2PLYP=FULL   1 0.065     1 0.011   1 0.012                        
Configuration interaction CID         2 0.002     2 0.002                      
CISD         2 0.007                            
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
Quadratic configuration interaction QCISD   2 0.131     2 0.021   2 0.021 2 0.016 1 0.017       2 0.048 2 0.025         2 0.018
QCISD(T)         2 0.024     2 0.019                      
Coupled Cluster CCD         2 0.007     2 0.003         1 0.034            
CCSD         2 0.015     2 0.011                      
CCSD(T)   1 0.118     2 0.019 2 0.019 1 0.019 2 0.015 1 0.015   2 0.017     2 0.026         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

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 0.129 2 0.005 2 0.131 2 0.003 2 0.122 2 0.120
density functional B1B95 2 0.111 1 0.036        
B3LYP 2 0.115 2 0.037 2 0.115 2 0.037 2 0.111 2 0.092
Moller Plesset perturbation MP2 2 0.074 2 0.016 2 0.069 2 0.008 2 0.067 2 0.046
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.