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Comparison of experiment and theory for rPCl

Species with coordinate rPCl
Species Name
PCl3 Phosphorus trichloride
Cl3PO Phosphoryl chloride
PCl5 Phosphorus pentachloride
PCl phosphorus chloride
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 1 0.210
PM3 13 0.031
PM6 13 0.020
composite G2 10 0.052
G3 13 0.013
G3B3 13 0.048
G4 13 0.026
CBS-Q 8 0.011
molecular mechanics DREIDING 5 0.192

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 12 0.091 13 0.187 13 0.014 13 0.165 36 0.012 13 0.013 13 0.014 13 0.019 13 0.019 13 0.008 12 0.007 13 0.024 13 0.028 13 0.011 2 0.013 13 0.030 13 0.012 2 0.013 12 0.007
ROHF         1 0.029                            
density functional LSDA 13 0.118 13 0.176 13 0.008 13 0.170 13 0.023 13 0.023 13 0.023 13 0.026 13 0.026 13 0.011     13 0.034 13 0.012   13 0.034 1 0.017    
SVWN   13 0.179     12 0.023   13 0.023         13 0.029              
BLYP 12 0.170 13 0.254 13 0.063 13 0.238 26 0.068 13 0.079 13 0.081 8 0.083 13 0.088 13 0.062     13 0.091 13 0.067   12 0.093      
B1B95 13 0.119 13 0.182 13 0.010 13 0.174 13 0.018 13 0.021 13 0.021 13 0.025 13 0.025 13 0.010     13 0.033 13 0.010 1 0.019 13 0.031 4 0.061 1 0.019  
B3LYP 13 0.139 13 0.219 13 0.033 13 0.203 13 0.048 13 0.048 13 0.049 13 0.054 1 0.030 13 0.033 12 0.026 13 0.056 13 0.060 13 0.038 2 0.016 5 0.056 13 0.033 2 0.016 12 0.028
B3LYPultrafine         13 0.048                 11 0.040     13 0.029    
B3PW91 1 0.080 13 0.200 13 0.019 13 0.185 13 0.031 13 0.031 8 0.030 13 0.036 1 0.011 13 0.018     13 0.043 13 0.022   12 0.045 3 0.066    
mPW1PW91 2 0.058 13 0.192 1 0.008 13 0.176 13 0.024 13 0.024 13 0.025 13 0.028 13 0.028 13 0.013     13 0.036 5 0.013   12 0.038      
M06-2X     13 0.037   13 0.022         3 0.069       3 0.069     3 0.069    
PBEPBE 1 0.090 13 0.221 1 0.013 1 0.177 13 0.051 13 0.051 13 0.052 13 0.057 13 0.057 13 0.035 12 0.028   10 0.062 13 0.040   1 0.034 5 0.034 1 0.002  
PBEPBEultrafine         23 0.053                            
PBE1PBE         13 0.023                            
HSEh1PBE   12 0.188     12 0.026   13 0.026             12 0.017          
TPSSh         13 0.040   13 0.040     13 0.036       13 0.037          
wB97X-D     13 0.036   13 0.037   13 0.037   13 0.039     13 0.039 13 0.037 13 0.036     13 0.036    
B97D3   13 0.090     13 0.046       13 0.048               13 0.042    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1 0.077 13 0.240 13 0.009 13 0.221 29 0.034 13 0.017 13 0.018 26 0.031 13 0.022 16 0.031   13 0.028 13 0.054 8 0.043 1 0.003 5 0.046 5 0.054 1 0.003 12 0.005
MP2=FULL 1 0.077 5 0.232 1 0.016 1 0.195 16 0.033 8 0.015 8 0.016 13 0.021 1 0.000 4 0.063     5 0.033 4 0.062 1 0.001 5 0.044 4 0.063   7 0.004
MP3         13 0.020   13 0.036                        
MP3=FULL         13 0.036   13 0.037                        
MP4   1 0.241     5 0.025     1 0.040 1 0.015         4 0.023          
B2PLYP         16 0.040         3 0.066       16 0.044     3 0.066    
B2PLYP=FULLultrafine         11 0.034                            
Configuration interaction CID   1 0.227 1 0.010 1 0.198 8 0.013     2 0.023                      
CISD   1 0.233 1 0.008 1 0.204 8 0.013     1 0.007                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   13 0.253 1 0.001 1 0.223 13 0.037 1 0.015 2 0.027 5 0.027 13 0.029 4 0.058     2 0.047 4 0.058     3 0.068    
QCISD(T)         2 0.029     1 0.043         1 0.043 1 0.012   1 0.053 1 0.013    
Coupled Cluster CCD   1 0.239 1 0.004 1 0.210 16 0.034 1 0.009 1 0.010 2 0.026 1 0.013 1 0.001     2 0.043 1 0.002   1 0.041 1 0.003    
CCSD         11 0.039     1 0.037   3 0.068       3 0.067     3 0.068    
CCSD=FULL         3 0.066         3 0.005       3 0.069     3 0.070    
CCSD(T)         8 0.027 1 0.034   1 0.042     1 0.013   2 0.050 2 0.019 1 0.003 2 0.061 2 0.021    
CCSD(T)=FULL         1 0.017                            
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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 13 0.173 13 0.034 13 0.172 13 0.033 13 0.175 13 0.179
density functional B1B95 12 0.204 12 0.055        
B3LYP 13 0.223 13 0.071 13 0.219 13 0.069 13 0.222 13 0.221
Moller Plesset perturbation MP2 13 0.232 13 0.044 13 0.231 13 0.043 13 0.226 13 0.231
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.