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Comparison of experiment and theory for rLiBr

Species with coordinate rLiBr
Species Name
LiBr Lithium Bromide
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 PM3 1 0.366
PM6 1 0.000
composite G2 1 0.019
G3B3 1 0.028
G4 1 0.015
CBS-Q 1 0.026

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 0.124 1 0.070 1 0.007 1 0.053 2 0.018 1 0.019 1 0.043 1 0.024 1 0.024 1 0.010 1 0.026 1 0.046 1 0.027     1 0.026 1 0.055 1 0.028 1 0.026
density functional LSDA 1 0.129 1 0.031 1 0.033 1 0.012 1 0.021 1 0.021 1 0.003 1 0.017 1 0.017 1 0.033       1 0.017 1 0.017   1 0.008    
BLYP 1 0.111 1 0.052 1 0.008 1 0.033 2 0.008 1 0.006 1 0.035 1 0.016 1 0.016 1 0.003                  
B1B95 1 0.115   1 0.012 1 0.032 1 0.001 1 0.000               1 0.039 1 0.006   1 0.037    
B3LYP 1 0.121 1 0.046 1 0.014 1 0.029 1 0.001 1 0.001 1 0.025 1 0.006 1 0.006 1 0.011   1 0.031 1 0.011 1 0.035   1 0.006 1 0.036 1 0.008 1 0.007
B3LYPultrafine         1 0.001                         1 0.010  
B3PW91 1 0.115 1 0.058 1 0.006 1 0.037 1 0.005 1 0.005 1 0.029 1 0.009 1 0.009 1 0.005                  
mPW1PW91 1 0.118 1 0.054 1 0.009 1 0.034 1 0.002 1 0.002 1 0.027 1 0.005 1 0.005 1 0.008                  
M06-2X     1 0.003   1 0.001                            
PBEPBE 1 0.111 1 0.055 1 0.007 1 0.034 1 0.004 1 0.004 1 0.030 1 0.010 1 0.010 1 0.006 1 0.012   1 0.014            
PBEPBEultrafine         1 0.004                            
PBE1PBE         1 0.001                            
HSEh1PBE   1 0.052     1 0.001   1 0.025               1 0.007        
TPSSh         1 0.008   1 0.030     1 0.001         1 0.013        
wB97X-D     1 0.010   1 0.021   1 0.043   1 0.030     1 0.049   1 0.043 1 0.031     1 0.031  
B97D3   1 0.066     1 0.023   1 0.047   1 0.033   1 0.035       1 0.034     1 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 0.123 1 0.072 1 0.011 1 0.060 3 0.027 1 0.027 1 0.053 2 0.018 1 0.017 1 0.013   2 0.044 1 0.026 1 0.060 2 0.022 1 0.017 1 0.069 3 0.026 1 0.020
MP2=FULL 1 0.122 1 0.072 1 0.009 1 0.059 2 0.020 1 0.019 1 0.044 1 0.007 1 0.007 1 0.015   1 0.043     1 0.004 1 0.002 1 0.038 1 0.003  
MP3         1 0.026   1 0.026                        
MP3=FULL         1 0.019   1 0.040                        
MP4 1 0.117 1 0.075     1 0.025       1 0.016 1 0.013         1 0.023        
B2PLYP         1 0.005                            
Configuration interaction CID   1 0.073     1 0.024       1 0.015 1 0.010                  
CISD   1 0.075     1 0.025       1 0.016 1 0.010                  
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 1 0.120 1 0.076   1 0.063 1 0.026 1 0.026 1 0.051 1 0.016 1 0.016 1 0.012       1 0.060 1 0.023        
QCISD(T)   1 0.076 1 0.012 1 0.063 1 0.026   1 0.052 1 0.016 1 0.016 1 0.014                  
Coupled Cluster CCD 1 0.125 1 0.074   1 0.062 2 0.025 1 0.025 1 0.051 1 0.015 1 0.015 1 0.011       1 0.059          
CCSD(T)     1 0.012 1 0.063 1 0.026   1 0.026 1 0.016 1 0.016 1 0.013 1 0.030     1 0.061 1 0.023   1 0.072 1 0.026  
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         1 0.108   1 0.058   1 0.117 1 0.103
density functional B3LYP         1 0.108   1 0.064   1 0.099 1 0.087
Moller Plesset perturbation MP2         1 0.125   1 0.070   1 0.113 1 0.107
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.