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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 AM1 1 0.571
PM3 2 0.044
PM6 2 0.028
composite G2 2 0.016
G3 2 0.016
G3B3 2 0.021
G4 2 0.012
CBS-Q 2 0.016

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.145 2 0.028 2 0.021 2 0.028 3 0.017 2 0.011 2 0.011 2 0.011 2 0.006 2 0.004 1 0.004 2 0.008 2 0.006 2 0.009 1 0.001 2 0.004 1 0.005 2 0.004 2 0.004
ROHF   1 0.020 1 0.014   1 0.011 1 0.006 1 0.006 1 0.007                      
density functional LSDA 2 0.100 2 0.044 2 0.037 2 0.046 2 0.029 2 0.025 2 0.025 2 0.027 2 0.021 2 0.019       2 0.027 2 0.017 1 0.012 2 0.025 1 0.013 1 0.010
BLYP 1 0.093 2 0.051 2 0.039 2 0.049 4 0.034 2 0.029 2 0.029 2 0.033 2 0.027 2 0.024       1 0.026 1 0.019   1 0.035    
B1B95 2 0.109   2 0.027 2 0.034 2 0.019 2 0.017 2 0.017 2 0.018 2 0.013 2 0.011       2 0.017 2 0.009 1 0.001 2 0.016 1 0.003 1 0.001
B3LYP 2 0.103 2 0.038 2 0.027 2 0.036 2 0.021 2 0.017 2 0.017 2 0.020 1 0.010 2 0.012 1 0.013 2 0.019 2 0.012 2 0.017 1 0.007 2 0.008 1 0.012 2 0.010 2 0.006
B3LYPultrafine         2 0.021                         1 0.014  
B3PW91 1 0.112 2 0.042 2 0.032 2 0.037 2 0.022 2 0.018 2 0.018 2 0.020 1 0.011 2 0.013       1 0.016 1 0.008   1 0.020    
mPW1PW91 2 0.100 2 0.040 1 0.029 2 0.036 2 0.021 2 0.016 2 0.016 2 0.018 2 0.012 2 0.010       1 0.014 1 0.006   1 0.018    
M06-2X     2 0.013   2 0.015                            
PBEPBE 1 0.096 2 0.057 1 0.045 1 0.050 2 0.037 2 0.033 2 0.033 2 0.035 2 0.029 2 0.027 1 0.027   2 0.027 2 0.034 2 0.025 1 0.019     1 0.017
PBEPBEultrafine         1 0.040                            
PBE1PBE         2 0.024                            
HSEh1PBE   2 0.042     2 0.024   2 0.019               2 0.012        
TPSSh         2 0.025   2 0.021     2 0.015         2 0.013        
wB97X-D     2 0.029   2 0.018   2 0.014   2 0.009     2 0.013   2 0.014 2 0.007     2 0.007  
B97D3   2 0.061     2 0.045   2 0.040   2 0.037   2 0.033       2 0.034     2 0.035  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1 0.127 2 0.042 2 0.029 2 0.041 4 0.024 2 0.008 2 0.008 4 0.019 2 0.004 2 0.004   2 0.001 2 0.001 2 0.007 1 0.005 2 0.001 2 0.012 2 0.004 2 0.001
MP2=FULL 1 0.126 2 0.043 1 0.033 1 0.043 2 0.023 2 0.008 2 0.008 2 0.019 1 0.005 1 0.002       1 0.010 1 0.002 2 0.009 1 0.007   1 0.011
MP3         2 0.030   2 0.014                        
MP3=FULL         2 0.031   2 0.013                        
MP4   2 0.061     2 0.036     1 0.028 1 0.013           2 0.011        
B2PLYP         2 0.020                   2 0.009        
Configuration interaction CID   1 0.071 1 0.052 1 0.068 2 0.039     2 0.036                      
CISD   2 0.074 1 0.059 1 0.076 2 0.046     1 0.047                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.074 2 0.065 1 0.076 2 0.046 2 0.023 2 0.022 2 0.042 2 0.017 1 0.019       2 0.020 2 0.017        
QCISD(T)         2 0.046 1 0.018 1 0.018 1 0.038           1 0.024 1 0.019   1 0.030 1 0.019  
Coupled Cluster CCD   2 0.067 1 0.052 1 0.068 2 0.039 2 0.017 2 0.017 2 0.036 1 0.015 1 0.015       2 0.014 1 0.016   1 0.025 1 0.015  
CCSD         2 0.046 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     2 0.020 2 0.017   2 0.027 2 0.017  
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         2 0.045 2 0.024 2 0.023 2 0.020 2 0.007 2 0.019
density functional B1B95         1 0.058 1 0.035        
B3LYP         2 0.049 2 0.031 2 0.035 2 0.029 2 0.013 2 0.028
Moller Plesset perturbation MP2         2 0.059 2 0.038 2 0.037 2 0.029 2 0.021 2 0.031
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.