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Comparison of experiment and theory for rPF

Species with coordinate rPF
Species Name
PF5 Phosphorus pentafluoride
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 3 0.006
PM6 3 0.002
composite G2 3 0.019
G3 3 0.001
G3B3 3 0.035
G4 3 0.011
molecular mechanics DREIDING 3 0.043

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 cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 3 0.078 3 0.046 3 0.004 3 0.099 9 0.001 3 0.001 3 0.001 3 0.004 3 0.004 3 0.018 3 0.023 3 0.002 3 0.023 3 0.016 3 0.015 3 0.015 3 0.022
density functional LSDA 3 0.140 3 0.084 3 0.028 3 0.133 3 0.028 3 0.028 3 0.033 3 0.028 3 0.028 3 0.008     3 0.053 3 0.018 3 0.050    
SVWN   3 0.076     3 0.028   3 0.033         3 0.035          
BLYP 3 0.172 3 0.105   3 0.166 6 0.056 3 0.057 3 0.064   3 0.059 3 0.037     3 0.082 3 0.047 3 0.081    
B1B95 3 0.131 3 0.074 3 0.022 3 0.131 3 0.024 3 0.027 3 0.030 3 0.025 3 0.025 3 0.009     3 0.050 3 0.012 3 0.043    
B3LYP 3 0.141 3 0.082 3 0.030 3 0.141 3 0.035 3 0.035 3 0.040 3 0.035   3 0.016 3 0.015 3 0.041 3 0.059 3 0.024   3 0.030 3 0.015
B3LYPultrafine         3 0.035                 3 0.024   3 0.019  
B3PW91   3 0.081 3 0.028 3 0.138 3 0.032 3 0.032   3 0.031   3 0.013     3 0.056 3 0.020 3 0.052    
mPW1PW91   3 0.076   3 0.132 3 0.028 3 0.028 3 0.031 3 0.026 3 0.026 3 0.009     3 0.051   3 0.047    
M06-2X     3 0.025   3 0.022                        
PBEPBE   3 0.100     3 0.051 3 0.051 3 0.057 3 0.051 3 0.051 3 0.032 3 0.031   3 0.076 3 0.040      
PBEPBEultrafine         6 0.051                        
PBE1PBE         3 0.028                        
HSEh1PBE   3 0.077     3 0.029   3 0.032             3 0.016      
TPSSh         3 0.040   3 0.043     3 0.027       3 0.031      
wB97X-D     3 0.029   3 0.033   3 0.035   3 0.031     3 0.034 3 0.035 3 0.023   3 0.024  
B97D3   3 0.090     3 0.048       3 0.047             3 0.040  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   3 0.073 3 0.026 3 0.143 6 0.035 3 0.035 3 0.039 6 0.027 3 0.025     3 0.032 3 0.055       3 0.007
MP2=FULL         3 0.044     3 0.024                 3 0.003
MP3         3 0.026   3 0.029                    
MP3=FULL         3 0.027   3 0.029                    
B2PLYP         3 0.033                 3 0.025      
B2PLYP=FULLultrafine         3 0.032                        
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   3 0.044     3 0.031       3 0.021                
Coupled Cluster CCD         3 0.028                        
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 3 0.114 3 0.010 3 0.110 3 0.010 3 0.099 3 0.091
density functional B1B95 3 0.157 3 0.043        
B3LYP 3 0.167 3 0.050 3 0.163 3 0.050 3 0.148 3 0.139
Moller Plesset perturbation MP2 3 0.180 3 0.050 3 0.173 3 0.050 3 0.157 3 0.147
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.