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Comparison of experiment and theory for rMgCl

Species with coordinate rMgCl
Species Name
MgCl2 Magnesium dichloride
MgCl magnesium monochloride
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 3 0.304
PM6 3 0.015
composite G2 3 0.023
G3 3 0.023
G3B3 3 0.025
G4 3 0.016
CBS-Q 1 0.035

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 3 0.076 3 0.082 3 0.025 3 0.083 6 0.023 3 0.023 3 0.024 3 0.021 3 0.021 3 0.011 3 0.009 3 0.039 3 0.023 2 0.002 3 0.009   3 0.011 1 0.016 3 0.010
ROHF   1 0.103 1 0.039   1 0.035 1 0.035 1 0.038 1 0.035                      
density functional LSDA 3 0.085 3 0.059 3 0.011 3 0.059 3 0.010 3 0.010 3 0.012 3 0.015 3 0.015 3 0.021     3 0.010 3 0.019   3 0.014      
SVWN   3 0.059     3 0.010   3 0.012         3 0.021              
BLYP 3 0.058 3 0.089 3 0.036 3 0.095 6 0.035 3 0.039 3 0.044 3 0.041 3 0.042 1 0.039     2 0.027 2 0.014   3 0.047      
B1B95 3 0.072 3 0.072 3 0.019 3 0.074 3 0.017 3 0.018 2 0.009 3 0.019 3 0.019 3 0.011     3 0.019 3 0.010   2 0.011      
B3LYP 3 0.068 3 0.077 3 0.024 3 0.081 3 0.025 3 0.025 3 0.029 3 0.027   3 0.013 1 0.022 3 0.041 3 0.025 2 0.000 1 0.022   3 0.015 1 0.023 3 0.014
B3LYPultrafine         3 0.025                       3 0.018    
B3PW91   3 0.080 3 0.026 3 0.079 3 0.022 3 0.022 3 0.025 3 0.022   1 0.018     2 0.013 2 0.004   3 0.029      
mPW1PW91   3 0.077 2 0.012 3 0.076 3 0.019 3 0.019 3 0.021 3 0.019 3 0.019 1 0.014     2 0.010 2 0.007   1 0.040      
M06-2X     3 0.019   3 0.018                            
PBEPBE   3 0.085 2 0.021 2 0.072 3 0.031 3 0.031 3 0.035 3 0.031 3 0.031 3 0.016 1 0.026   3 0.031 3 0.017     2 0.006    
PBEPBEultrafine         3 0.031                            
PBE1PBE         3 0.018                            
HSEh1PBE   3 0.076     3 0.019   3 0.022             3 0.010          
TPSSh         3 0.024   3 0.025     3 0.016       3 0.016          
wB97X-D     3 0.028   3 0.022   3 0.023   3 0.022     3 0.030 3 0.023 3 0.014     3 0.015    
B97D3   3 0.070     3 0.036       3 0.035               3 0.028    
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   3 0.092 3 0.015 3 0.096 6 0.014 3 0.013 3 0.016 6 0.015 3 0.015 3 0.011   3 0.038 3 0.022   1 0.018 1 0.057 1 0.026 1 0.021 3 0.011
MP2=FULL   3 0.093 2 0.004 2 0.083 3 0.011 3 0.011 3 0.014 3 0.014             1 0.001 3 0.041     3 0.012
MP3         3 0.011   3 0.014                        
MP3=FULL         3 0.013   3 0.016                        
MP4   2 0.084     3 0.014     1 0.026           1 0.018          
B2PLYP         3 0.018                 3 0.014          
Configuration interaction CID         3 0.013     1 0.023                      
CISD         3 0.013                            
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   3 0.096 2 0.007 2 0.087 3 0.014 2 0.006 3 0.017 3 0.015 1 0.026       3 0.023 1 0.017          
QCISD(T)         3 0.015     1 0.028                      
Coupled Cluster CCD   2 0.081 2 0.005 2 0.084 3 0.012 2 0.005 2 0.006 3 0.013         3 0.021            
CCSD         3 0.014     1 0.025                      
CCSD(T)         3 0.015 1 0.024   1 0.027   2 0.000 1 0.021   1 0.034 1 0.018   1 0.059 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 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 3 0.100 3 0.022 3 0.093 3 0.022 3 0.051 3 0.080
density functional B1B95 2 0.093 3 0.032        
B3LYP 3 0.110 3 0.035 3 0.103 3 0.034 3 0.060 3 0.080
Moller Plesset perturbation MP2 3 0.117 3 0.027 3 0.110 3 0.020 3 0.059 3 0.091
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.