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Comparison of experiment and theory for rKBr

Species with coordinate rKBr
Species Name
KBr Potassium 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 PM6 1 0.175
composite G2 1 0.074
G3B3 1 0.018
G4 1 0.018

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
hartree fock HF   1 0.177 1 0.060 1 0.146 2 0.073 1 0.074 1 0.109 1 0.091 1 0.091 1 0.071 1 0.092 1 0.171 1 0.100  
density functional LSDA 1 0.084 1 0.080 1 0.054 1 0.049 1 0.038 1 0.038 1 0.006 1 0.063 1 0.063 1 0.061        
BLYP   1 0.167 1 0.031 1 0.130 2 0.049 1 0.048 1 0.086 1 0.036 1 0.036 1 0.028        
B1B95         1 0.017                  
B3LYP   1 0.147 1 0.018 1 0.112 1 0.032 1 0.032 1 0.068 1 0.027 1 0.027 1 0.016   1 0.141 1 0.048  
B3LYPultrafine         1 0.032                  
B3PW91   1 0.142 1 0.015 1 0.106 1 0.023 1 0.023 1 0.056 1 0.014 1 0.014 1 0.006        
mPW1PW91   1 0.134 1 0.009   1 0.018 1 0.018 1 0.052 1 0.010 1 0.010 1 0.002        
M06-2X     1 0.007   1 0.014                  
PBEPBE   1 0.146 1 0.012 1 0.110 1 0.025 1 0.025 1 0.060 1 0.008 1 0.008 1 0.005     1 0.033  
PBEPBEultrafine         1 0.025                  
PBE1PBE         1 0.016                  
HSEh1PBE         1 0.016   1 0.050              
TPSSh         1 0.027   1 0.061     1 0.009        
wB97X-D     1 0.026   1 0.032   1 0.069   1 0.031     1 0.134   1 0.069
B97D3   1 0.152     1 0.052   1 0.085   1 0.037   1 0.037      
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
Moller Plesset perturbation MP2   1 0.195 1 0.087 1 0.159 3 0.052 1 0.047 1 0.085 2 0.033 1 0.032 1 0.016   1 0.192 1 0.158  
MP2=FULL   1 0.190 1 0.054 1 0.159 2 0.047 1 0.044 1 0.082 1 0.026            
MP3         1 0.049   1 0.056              
MP3=FULL         1 0.053   1 0.089              
MP4   1 0.200     1 0.048                  
B2PLYP         1 0.033                  
Configuration interaction CID   1 0.196 1 0.086 1 0.159 1 0.051     1 0.048            
CISD   1 0.198 1 0.086 1 0.160 1 0.051     1 0.048            
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
Quadratic configuration interaction QCISD   1 0.199 1 0.089 1 0.161 1 0.049 1 0.049 1 0.086 1 0.043            
QCISD(T)         1 0.048                  
Coupled Cluster CCD   1 0.197 1 0.088 1 0.160 2 0.053 1 0.049 1 0.086 1 0.043            
CCSD         1 0.049                  
CCSD(T)         1 0.048                  
CCSD(T)=FULL         1 0.045                  
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

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 0.253   1 0.253   1 0.194 1 0.210
density functional B1B95         1 0.232          
B3LYP         1 0.249   1 0.249   1 0.161 1 0.178
Moller Plesset perturbation MP2         1 0.270   1 0.270   1 0.196 1 0.218
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.