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Comparison of experiment and theory for rHB

Species with coordinate rHB
Species Name
B3N3H6 borazine
BH Boron monohydride
BH3NH3 borane ammonia
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 4 0.062
PM6 4 0.019
composite G2 4 0.016
G3 4 0.016
G3B3 4 0.006
G4 4 0.005
CBS-Q 4 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 4 0.038 4 0.015 4 0.015 4 0.015 5 0.020 4 0.015 4 0.015 4 0.014 4 0.014 4 0.014 4 0.014 4 0.014 4 0.014 4 0.015 4 0.013 4 0.014 4 0.015
density functional LSDA 3 0.033 3 0.014 3 0.014 3 0.014 3 0.013 3 0.011 3 0.014 3 0.012 3 0.010 3 0.011   3 0.024 3 0.009   3 0.020    
SVWN   4 0.014     4 0.012   4 0.013       4 0.011            
BLYP 4 0.026 4 0.010 4 0.010 4 0.010 8 0.085 4 0.008 4 0.010 4 0.008 4 0.006 4 0.008   4 0.022 4 0.005        
B1B95 4 0.032 4 0.006 4 0.006 4 0.005 4 0.006 4 0.005 4 0.006 4 0.005 4 0.005 4 0.004   4 0.013 4 0.005 1 0.011 4 0.010 3 0.001 1 0.011
B3LYP 4 0.030 4 0.006 4 0.006 4 0.006 4 0.006 4 0.006 4 0.007 4 0.005 4 0.005 4 0.005 4 0.005 4 0.015 4 0.006 4 0.006 4 0.011 4 0.006 4 0.006
B3LYPultrafine         4 0.006                     4 0.007  
B3PW91 4 0.030 4 0.009 4 0.009 4 0.008 4 0.008 4 0.007 4 0.008 4 0.007 4 0.006 4 0.006   4 0.016 4 0.006        
mPW1PW91 4 0.031 4 0.008 4 0.008 4 0.007 4 0.008 4 0.007 4 0.008 4 0.007 4 0.006 4 0.006   4 0.014 4 0.006        
M06-2X     4 0.119   4 0.005                        
PBEPBE 4 0.027 4 0.015 4 0.015 4 0.014 4 0.013 4 0.012 4 0.014 4 0.012 4 0.011 4 0.012   4 0.024 4 0.010 1 0.002     1 0.002
PBE1PBE         4 0.008                        
HSEh1PBE   4 0.009     4 0.008   4 0.008           4 0.006        
TPSSh         4 0.119   4 0.119     4 0.119     4 0.120        
wB97X-D     4 0.121   4 0.119   4 0.119   4 0.120   4 0.119 4 0.119 4 0.119     4 0.119  
B97D3   4 0.121     4 0.119       4 0.120             4 0.120  
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 4 0.026 4 0.012 4 0.012 4 0.012 8 0.085 4 0.013 4 0.013 8 0.085 4 0.010 4 0.011 4 0.011 4 0.015 4 0.011 4 0.012 4 0.013 4 0.011 1 0.024
MP2=FULL 4 0.026 4 0.012 4 0.012 4 0.012 4 0.010 4 0.014 4 0.013 4 0.009 4 0.010 4 0.011   4 0.014 4 0.016 4 0.014 3 0.013 3 0.004 1 0.027
MP3         4 0.008   4 0.120                    
MP3=FULL         4 0.119   4 0.120                    
MP4   4 0.013     4 0.009       4 0.007       1 0.013        
B2PLYP         4 0.008               4 0.120        
Configuration interaction CID   4 0.010 4 0.010 4 0.011 4 0.005     4 0.006                  
CISD   4 0.011 4 0.011 4 0.011 4 0.005     4 0.006                  
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   4 0.014 4 0.014 4 0.015 4 0.008 4 0.007 4 0.007 4 0.010 1 0.004 1 0.009   4 0.018 1 0.009        
QCISD(T)         1 0.004             1 0.011 1 0.008   1 0.009 1 0.008  
Coupled Cluster CCD   4 0.013 4 0.013 4 0.014 4 0.008 4 0.009 4 0.009 4 0.009 1 0.007 1 0.011   4 0.017 1 0.012   1 0.006 1 0.011  
CCSD(T)         1 0.004             1 0.011 1 0.008 1 0.010 1 0.009 1 0.008 1 0.010
CCSD(T)=FULL         1 0.005                 1 0.013     1 0.014
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 4 0.012 4 0.014 4 0.008 4 0.012 4 0.009 4 0.009
density functional B3LYP 4 0.013 4 0.011 4 0.012 4 0.007 4 0.006 4 0.006
Moller Plesset perturbation MP2 4 0.022 4 0.013 4 0.018 4 0.008 4 0.014 4 0.014
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.