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Comparison of experiment and theory for aHBH

Species with coordinate aHBH
Species Name
BH2- boron dihydride anion
BH2 boron dihydride
BH2+ Boron dihydride cation
B2H6 Diborane
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.313 1.313 1.313 1.313 1.413 1.313   1.213 1.113 1.313 1.013 1.113 1.113 1.113 1.113 1.113 1.113 1.113
ROHF   3.61 3.61   4.81 4.51 3.91 4.41         3.91 3.81        
density functional LSDA 2.113 1.013 1.013 0.813 1.013 0.913 0.713 1.013 0.913 0.913     0.913 0.713   0.813    
SVWN   1.013     1.013   0.713         0.813            
BLYP 2.313 1.013 1.013 1.013 1.113 0.913 0.713 0.813 0.613 0.813     0.713 0.513   0.613    
B1B95 2.213 1.013 1.013 0.913 1.113 1.013 0.813 0.913 0.813 1.013     0.913 0.713   2.01    
B3LYP 2.213 0.913 0.913 0.913 1.013 0.913 0.713 0.813 1.61 0.813 0.513 0.613 0.713 0.513 0.412 0.613 0.513 0.513
B3LYPultrafine         1.013                 0.513     0.913  
B3PW91 7.61 1.013 1.013 0.913 1.013 0.913 0.713 0.913 2.01 0.913     0.813 0.613   0.713    
mPW1PW91 7.51 1.013 0.913 0.813 1.013 0.913 0.713 0.913 0.713 0.913     0.813 0.713   0.713    
M06-2X     1.313   1.413                          
PBEPBE 7.81 1.013     1.013 0.913 0.713 0.913 0.713 0.813 0.513   0.713 0.613     0.412  
PBEPBEultrafine         1.013                          
PBE1PBE         1.013                          
HSEh1PBE   0.913     1.013   0.713             0.613        
TPSSh         1.213   1.013     1.113       1.013        
wB97X-D     1.013   1.113   1.013   1.013     1.013 1.013 1.013     1.013  
B97D3   0.913     1.013       0.913               0.813  
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 7.81 1.013 1.013 1.113 1.113 1.113 0.913 1.113 1.013 1.113   0.913 1.113 0.913   1.113 0.913  
MP2=FULL 7.31 1.013 0.712 0.712 1.013 1.113 0.913 0.913 2.71       1.113 0.612   2.91    
MP3         0.913   1.213                      
MP3=FULL         1.113   1.113                      
MP4   1.013     0.913     2.11           0.913        
B2PLYP         1.013   2.11             1.013        
B2PLYP=FULL   2.71     3.11   2.61                      
B2PLYP=FULLultrafine         1.013                          
Configuration interaction CID   0.612 0.612 0.612 0.913     0.813           2.31        
CISD   1.013 0.612 0.612 0.913     0.612           2.31        
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   1.013 1.113 0.612 0.913 1.013 0.913 0.913 0.913       1.013 0.813        
QCISD(T)         3.11 3.31 2.61 2.31         2.81 2.31        
Coupled Cluster CCD   0.913 0.512 0.512 0.913 1.013 0.813 0.813         1.013 2.31        
CCSD         3.11 3.31   2.31         2.81 2.31        
CCSD(T)   0.612 0.612 0.612 0.913 1.113 0.913 0.913     0.612   1.113 0.813   0.812    
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 degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.713 1.713 1.613 1.413 1.313 1.313
density functional B1B95 1.213 1.213        
B3LYP 1.513 1.413 1.313 1.213 1.013 1.013
Moller Plesset perturbation MP2 1.713 1.313 1.513 1.013 1.413 1.413
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.