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Comparison of experiment and theory for aHOMg

Species with coordinate aHOMg
Species Name
MgOH magnesium hydroxide
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 74.91   0.01 0.01 50.41       0.01 12.31   0.01         0.01
ROHF         13.21                        
density functional LSDA 80.31 0.01     53.31 51.71 38.61 40.51 41.41 40.11     46.31 41.71 36.61    
SVWN         53.31             14.41          
BLYP 80.71   13.51   19.21 55.91 46.71 49.01 50.81 49.11         44.71    
B1B95 79.61 0.01 0.01   46.91 44.81 30.51 27.91 27.91 33.71     35.41 33.01      
B3LYP 79.51   0.01   51.81 49.51 36.81 38.31 39.51 32.21   31.51 42.91     31.81 14.51
B3LYPultrafine         51.81                     14.41  
B3PW91 79.71       49.11 46.41 33.81 33.41 34.01           34.91    
mPW1PW91 79.41     0.01 48.71 45.81 32.71 31.41 31.11 36.31         34.41    
M06-2X     17.01   53.11                        
PBEPBE 81.01       57.61 56.21 46.71 48.61 50.81 50.51 42.61   53.11 50.31      
PBEPBEultrafine         57.51                        
PBE1PBE         50.01                        
HSEh1PBE         49.71   33.21             39.01      
TPSSh         15.11   14.61     16.31       14.91      
wB97X-D     14.21   16.51   17.61   16.11     16.21 17.61 15.81   15.91  
B97D3   17.71     20.51       20.01             18.61  
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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 80.21   0.01 0.01 17.71 35.51 49.31 16.41 28.01 16.81   14.21 14.11 34.71      
MP2=FULL 21.11       38.61 14.41   14.31 24.71           25.11    
MP3         35.11   14.41                    
MP3=FULL         14.51                        
MP4         165.51     27.01           39.51      
B2PLYP         48.71   31.11             14.61      
B2PLYP=FULLultrafine         51.51                        
Configuration interaction CID         33.41     0.01                  
CISD         35.91 10.01                      
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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD         40.71   8.11 20.11           31.51      
QCISD(T)         165.31     26.01                  
Coupled Cluster CCD         35.91     7.81                  
CCSD         166.51     174.31                  
CCSD(T)         42.71 37.61   24.91           36.51      
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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF     0.01   0.01  
density functional B1B95 0.01 24.51        
B3LYP   35.61   35.91    
Moller Plesset perturbation MP2     0.01      
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.