return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rFP

Species with coordinate rFP
Species Name
PF5 Phosphorus pentafluoride
PF3 Phosphorus trifluoride
F3PO Phosphoryl fluoride
PF phosphorus monofluoride
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 2 0.069
PM3 11 0.038
PM6 11 0.018
composite G2 8 0.016
G3 11 0.005
G3B3 11 0.031
G4 11 0.009
CBS-Q 9 0.007
molecular mechanics DREIDING 2 0.086

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 cc-pV(T+d)Z
hartree fock HF 10 0.061 11 0.050 11 0.007 11 0.101 29 0.005 11 0.005 11 0.007 11 0.007 11 0.007 11 0.020 9 0.021 11 0.005 12 0.054 11 0.029 11 0.016 3 0.024 11 0.024 11 0.016 3 0.024 9 0.023
ROHF         1 0.002 1 0.002 1 0.013 1 0.002           1 0.036 1 0.015          
density functional LSDA 11 0.109 11 0.071 11 0.020 11 0.133 11 0.024 11 0.024 11 0.034 11 0.025 11 0.025 11 0.008       11 0.052 11 0.016 1 0.014 11 0.055 2 0.016    
BLYP 10 0.142 11 0.110 9 0.048 11 0.164 22 0.067 11 0.052 11 0.066 9 0.059 11 0.056 11 0.031       11 0.081 11 0.046   9 0.087      
B1B95 11 0.103   11 0.018 11 0.129 11 0.021 11 0.023 11 0.031 11 0.023 11 0.023 11 0.007       11 0.051 11 0.011 2 0.005 10 0.049 8 0.070 2 0.005  
B3LYP 11 0.111 11 0.086 11 0.026 11 0.139 11 0.031 11 0.031 11 0.042 11 0.033 2 0.031 11 0.012 9 0.017 11 0.040 12 0.062 11 0.060 11 0.023 3 0.014 6 0.066 11 0.032 3 0.014 9 0.014
B3LYPultrafine         11 0.031                   8 0.024     11 0.017    
B3PW91 2 0.073 11 0.084 11 0.024 11 0.136 11 0.028 11 0.028 9 0.039 11 0.028 2 0.026 11 0.010       11 0.056 11 0.018   9 0.057 3 0.115    
mPW1PW91 3 0.057 11 0.079 2 0.027 11 0.131 11 0.024 11 0.024 11 0.032 11 0.023 11 0.024 11 0.007       11 0.052 6 0.015   9 0.052      
M06-2X     12 0.014   11 0.019         3 0.107         3 0.111     3 0.111    
PBEPBE 2 0.094 11 0.105 2 0.048 2 0.161 11 0.046 11 0.046 11 0.058 11 0.048 11 0.048 11 0.027 9 0.033   12 0.068 8 0.073 11 0.039 2 0.029 1 0.072 5 0.042 2 0.029 1 0.024
PBEPBEultrafine         17 0.046                              
PBE1PBE         11 0.024                              
HSEh1PBE   10 0.079     10 0.026   10 0.033               10 0.015          
TPSSh         11 0.069   11 0.075     11 0.063         11 0.067          
wB97X-D     12 0.059   12 0.062   12 0.067   12 0.065     12 0.067   12 0.067 12 0.060     12 0.061    
B97D3   12 0.106     12 0.072   12 0.079   12 0.076   12 0.068       12 0.070     12 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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2 0.050 11 0.077 11 0.022 11 0.141 28 0.062 11 0.032 23 0.044 22 0.051 11 0.023 9 0.064   11 0.033 12 0.058 11 0.058 12 0.058 3 0.007 6 0.068 9 0.068 2 0.010 9 0.007
MP2=FULL 2 0.050 6 0.081 2 0.026 2 0.144 17 0.056 9 0.032 9 0.043 11 0.023 2 0.020 5 0.084       6 0.058 8 0.070 3 0.005 5 0.065 4 0.098 1 0.008 9 0.004
MP3         11 0.024   11 0.065                          
MP3=FULL         11 0.063   8 0.034                          
MP4   2 0.106     6 0.039     1 0.031 2 0.030           5 0.021          
B2PLYP         14 0.060         3 0.111         14 0.078     3 0.117    
B2PLYP=FULLultrafine         8 0.029                              
Configuration interaction CID   2 0.081 2 0.019 2 0.135 9 0.020     3 0.012                        
CISD   2 0.088 2 0.024 2 0.142 9 0.022     2 0.013                        
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   11 0.076 2 0.033 2 0.159 11 0.066 2 0.036 3 0.048 6 0.024 11 0.021 5 0.086       3 0.063 6 0.079     3 0.113   1 0.001
QCISD(T)         3 0.037     1 0.030           2 0.066 2 0.016   2 0.072 2 0.020    
Coupled Cluster CCD   2 0.085 2 0.022 2 0.141 17 0.054 2 0.027 2 0.037 3 0.017 2 0.015 2 0.006       3 0.053 2 0.005   2 0.058 2 0.007    
CCSD         12 0.064     1 0.024   3 0.110         3 0.110     3 0.111    
CCSD=FULL         3 0.114         3 0.108         3 0.109     3 0.110    
CCSD(T)   1 0.084     8 0.108 1 0.034 1 0.052 1 0.029 1 0.029   1 0.015     3 0.064 3 0.014 1 0.002 3 0.071 3 0.018   1 0.004
CCSD(T)=FULL         2 0.035                     1 0.001        
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 cc-pV(T+d)Z

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         11 0.121 11 0.014 11 0.120 11 0.015 11 0.101 11 0.095
density functional B1B95         9 0.157 9 0.045        
B3LYP         11 0.165 11 0.050 11 0.163 11 0.052 11 0.145 11 0.137
Moller Plesset perturbation MP2         11 0.179 11 0.054 11 0.175 11 0.055 11 0.154 11 0.145
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.