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Comparison of experiment and theory for rMgH

Species with coordinate rMgH
Species Name
MgH magnesium monohydride
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 0.042
PM6 1 0.013
composite G2 1 0.019
G3 1 0.019
G3B3 1 0.025
G4 1 0.015
CBS-Q 1 0.019

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
hartree fock HF   1 0.029 1 0.022 1 0.031 2 0.019 1 0.014 1 0.014 1 0.014 1 0.009 1 0.006 1 0.004 1 0.011 1 0.011   1 0.004   1 0.006 1 0.004
ROHF   1 0.020 1 0.014   1 0.011 1 0.006 1 0.006 1 0.007                    
density functional LSDA 1 0.096 1 0.049 1 0.036 1 0.047 1 0.031 1 0.027 1 0.027 1 0.028 1 0.022 1 0.020     1 0.029 1 0.019   1 0.027    
SVWN   1 0.049     1 0.031   1 0.027         1 0.032            
BLYP   1 0.052 1 0.040 1 0.052 2 0.036 1 0.033 1 0.034 1 0.036 1 0.031 1 0.027           1 0.035    
B1B95 1 0.101 1 0.038 1 0.028 1 0.037 1 0.023 1 0.021 1 0.021 1 0.022 1 0.017 1 0.013     1 0.020 1 0.011   1 0.019    
B3LYP 1 0.095 1 0.039 1 0.028 1 0.039 1 0.025 1 0.020 1 0.021 1 0.023   1 0.015 1 0.013 1 0.025 1 0.020   1 0.011   1 0.013 1 0.009
B3LYPultrafine         1 0.025                       1 0.014  
B3PW91   1 0.043 1 0.032 1 0.040 1 0.026 1 0.021 1 0.021 1 0.022   1 0.015           1 0.020    
mPW1PW91 1 0.082 1 0.041   1 0.038 1 0.024 1 0.019 1 0.019 1 0.020 1 0.015 1 0.012           1 0.018    
M06-2X     1 0.021   1 0.021                          
PBEPBE   1 0.057     1 0.040 1 0.036 1 0.036 1 0.037 1 0.032 1 0.029 1 0.027   1 0.036 1 0.028        
PBEPBEultrafine         1 0.040                          
PBE1PBE         1 0.027                          
HSEh1PBE   1 0.043     1 0.027   1 0.022             1 0.015        
TPSSh         1 0.028   1 0.024     1 0.019       1 0.016        
wB97X-D     1 0.032   1 0.022   1 0.018   1 0.013     1 0.019 1 0.018 1 0.010     1 0.009  
B97D3   1 0.064     1 0.052       1 0.043               1 0.039  
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
Moller Plesset perturbation MP2   1 0.040 1 0.024 1 0.041 2 0.021 1 0.005 1 0.005 2 0.017 1 0.001 1 0.002   1 0.000 1 0.004   1 0.001 1 0.011 1 0.003 1 0.000
MP2=FULL   1 0.041     1 0.021 1 0.004 1 0.004 1 0.017             1 0.013 1 0.007    
MP3         1 0.026   1 0.007                      
MP3=FULL         1 0.025   1 0.006                      
MP4   1 0.057     1 0.031     1 0.028           1 0.008        
B2PLYP         1 0.021                 1 0.009        
Configuration interaction CID         1 0.034     1 0.031                    
CISD   1 0.069     1 0.041                          
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
Quadratic configuration interaction QCISD   1 0.069 1 0.071   1 0.041 1 0.017 1 0.017 1 0.037 1 0.012       1 0.014 1 0.013        
QCISD(T)         1 0.042 1 0.018 1 0.018 1 0.038                    
Coupled Cluster CCD   1 0.062     1 0.034 1 0.011 1 0.011 1 0.031         1 0.009          
CCSD         1 0.041 1 0.017 1 0.016 1 0.037                    
CCSD(T)   1 0.070     1 0.042 1 0.018 1 0.017 1 0.038 1 0.012   1 0.015   1 0.014 1 0.014   1 0.025 1 0.016  
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

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 1 0.054 1 0.026 1 0.028 1 0.023 1 0.010 1 0.024
density functional B1B95 1 0.058 1 0.035        
B3LYP 1 0.058 1 0.034 1 0.041 1 0.033 1 0.017 1 0.033
Moller Plesset perturbation MP2 1 0.065 1 0.037 1 0.038 1 0.027 1 0.023 1 0.035
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.