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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 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  
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      
SVWN   1 0.080     1 0.038   1 0.006         1 0.072  
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  
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 0.016   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      
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 0.037        
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 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  
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 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 cc-pVDZ

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 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.