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Comparison of experiment and theory for rHMg

Species with coordinate rHMg
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 1 0.046
PM6 1 0.038
composite G2 1 0.013
G3 1 0.013
G3B3 1 0.017
G4 1 0.009
CBS-Q 1 0.013

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.145 1 0.027 1 0.021 1 0.024 1 0.013 1 0.008 1 0.008 1 0.008 1 0.002 1 0.001 1 0.004 1 0.005 1 0.001 1 0.003 1 0.005 1 0.001 1 0.004
density functional LSDA 1 0.104 1 0.038 1 0.038 1 0.045 1 0.027 1 0.023 1 0.023 1 0.026 1 0.020 1 0.018   1 0.026 1 0.015 1 0.012 1 0.022 1 0.013 1 0.010
SVWN   1 0.051     1 0.027   1 0.023       1 0.017            
BLYP 1 0.093 1 0.049 1 0.038 1 0.045 2 0.032 1 0.025 1 0.025 1 0.029 1 0.022 1 0.021   1 0.026 1 0.019        
B1B95 1 0.116 1 0.025 1 0.025 1 0.031 1 0.015 1 0.011 1 0.011 1 0.014 1 0.008 1 0.007   1 0.013 1 0.005 1 0.001 1 0.011 1 0.003 1 0.001
B3LYP 1 0.110 1 0.036 1 0.026 1 0.032 1 0.017 1 0.013 1 0.013 1 0.016 1 0.010 1 0.009 1 0.006 1 0.013 1 0.007 1 0.004 1 0.012 1 0.005 1 0.001
B3LYPultrafine         1 0.017                        
B3PW91 1 0.112 1 0.041 1 0.031 1 0.035 1 0.019 1 0.015 1 0.015 1 0.017 1 0.011 1 0.010   1 0.016 1 0.008        
mPW1PW91 1 0.116 1 0.040 1 0.029 1 0.033 1 0.017 1 0.013 1 0.013 1 0.015 1 0.009 1 0.008   1 0.014 1 0.006        
M06-2X     1 0.007   1 0.004                        
PBEPBE 1 0.096 1 0.056 1 0.045 1 0.050 1 0.034 1 0.029 1 0.029 1 0.033 1 0.026 1 0.024   1 0.031 1 0.022 1 0.019     1 0.017
PBE1PBE         1 0.021                        
HSEh1PBE   1 0.041     1 0.020   1 0.016           1 0.009        
TPSSh         1 0.021   1 0.018     1 0.011     1 0.011        
wB97X-D     1 0.027   1 0.012   1 0.008   1 0.003   1 0.001 1 0.008 1 0.001     1 0.001  
B97D3   1 0.057     1 0.036       1 0.030             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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1 0.127 1 0.044 1 0.033 1 0.042 2 0.026 1 0.011 1 0.011 2 0.021 1 0.006 1 0.005 1 0.001 1 0.010 1 0.005 1 0.001 1 0.014 1 0.004 1 0.002
MP2=FULL 1 0.126 1 0.045 1 0.033 1 0.043 1 0.025 1 0.010 1 0.010 1 0.021 1 0.005 1 0.002   1 0.010 1 0.002 1 0.003     1 0.011
MP3         1 0.033   1 0.018                    
MP3=FULL         1 0.036   1 0.017                    
MP4   1 0.065     1 0.040       1 0.013       1 0.013        
B2PLYP         1 0.019               1 0.009        
Configuration interaction CID   1 0.071 1 0.052 1 0.068 1 0.043     1 0.041                  
CISD   1 0.078 1 0.059 1 0.076 1 0.050     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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.078 1 0.059 1 0.076 1 0.050 1 0.027 1 0.027 1 0.047 1 0.021 1 0.019   1 0.024 1 0.019        
QCISD(T)         1 0.050             1 0.024 1 0.019   1 0.030 1 0.019  
Coupled Cluster CCD   1 0.071 1 0.052 1 0.068 1 0.043 1 0.022 1 0.021 1 0.041 1 0.015 1 0.015   1 0.018 1 0.016   1 0.025 1 0.015  
CCSD         1 0.050                        
CCSD(T)                       1 0.024 1 0.019   1 0.030 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) 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 0.034 1 0.022 1 0.016 1 0.017 1 0.001 1 0.011
density functional B3LYP 1 0.037 1 0.027 1 0.027 1 0.025 1 0.007 1 0.021
Moller Plesset perturbation MP2 1 0.051 1 0.039 1 0.035 1 0.031 1 0.018 1 0.027
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.