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Comparison of experiment and theory for rPCl

18 10 23 14 56
Species with coordinate rPCl
Species Name
PCl3 Phosphorus trichloride
Cl3PO Phosphoryl chloride
PCl5 Phosphorus pentachloride
PCl phosphorus chloride
OPCl Phosphorus oxychloride
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 0.142
PM3 1 0.034
PM6 6 0.023
composite G2 1 0.005
G3 1 0.005
G3B3 6 0.049
G4 6 0.030
CBS-Q 1 0.005
molecular mechanics DREIDING 2 0.202

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 5 0.089 6 0.200 6 0.015 6 0.171 6 0.015 6 0.015 2 0.021 6 0.022 5 0.018 6 0.010 6 0.008 6 0.027 6 0.031 6 0.013 1 0.001 6 0.034 5 0.011 1 0.000 1 0.012 5 0.006 1 0.002 1 0.001 1 0.001 5 0.015
ROHF         1 0.029                           1 0.012 1 0.001 1 0.002 1 0.001 1 0.001  
density functional LSDA 5 0.114 4 0.182 4 0.008 5 0.170 5 0.022 4 0.023 4 0.024 5 0.026 4 0.028 4 0.010     4 0.035 4 0.012   4 0.035                
BLYP 5 0.174 6 0.262 6 0.068 6 0.241 6 0.063 6 0.081 6 0.083 4 0.091 5 0.097 5 0.066 1 0.064 1 0.104 6 0.094 6 0.070   5 0.097 1 0.081   1 0.084 1 0.067 1 0.066 1 0.069 1 0.068  
B1B95 5 0.122 1 0.012 5 0.011 5 0.177 5 0.018 5 0.021 5 0.021 5 0.027 5 0.027 5 0.010 1 0.000 1 0.029 5 0.035 5 0.011   5 0.033 2 0.050   1 0.017 1 0.002 1 0.001 1 0.003 1 0.002  
B3LYP 5 0.143 6 0.227 6 0.036 6 0.206 6 0.049 6 0.049 6 0.050 6 0.057 1 0.068 6 0.035 5 0.028 6 0.058 6 0.062 6 0.039 1 0.038 3 0.062 5 0.038 1 0.038 1 0.049 5 0.030 1 0.032 1 0.035 1 0.034  
B3LYPultrafine   1 0.263     5 0.050 1 0.052 1 0.053 1 0.067   1 0.040 1 0.030 1 0.065 1 0.072 5 0.041   1 0.071 6 0.033   1 0.049 1 0.033 1 0.032 1 0.035 1 0.034  
B3PW91 1 0.137 6 0.209 6 0.021 6 0.187 6 0.032 6 0.032 4 0.032 6 0.038 1 0.043 6 0.018 1 0.012 1 0.044 6 0.045 6 0.022   5 0.047 2 0.050   1 0.030 1 0.014 1 0.014 1 0.016 1 0.015  
mPW1PW91 1 0.127 6 0.201 1 0.018 5 0.180 6 0.024 6 0.025 6 0.025 6 0.030 5 0.031 5 0.013 1 0.005 1 0.035 6 0.038 3 0.015   5 0.039 1 0.018   1 0.021 1 0.008 1 0.007 1 0.010 1 0.009  
M06-2X 1 0.111 1 0.219 6 0.012 1 0.175 6 0.022 1 0.022 1 0.022 1 0.032 1 0.032 2 0.050 6 0.006 1 0.032 1 0.042 2 0.050   1 0.043 2 0.050   1 0.023 1 0.008 1 0.007 1 0.009 1 0.008  
PBEPBE 1 0.162 5 0.233 1 0.052 1 0.224 5 0.054 5 0.054 5 0.055 5 0.063 5 0.063 5 0.038 6 0.027 1 0.068 4 0.068 5 0.043   1 0.073 2 0.044   1 0.051 1 0.036 1 0.034 1 0.038 1 0.036  
PBEPBEultrafine   1 0.271     5 0.054 1 0.057 1 0.058 1 0.072   1 0.044 1 0.033 1 0.068 1 0.075 1 0.048   1 0.073 1 0.047   1 0.051 1 0.035 1 0.034 1 0.037 1 0.035  
PBE1PBE 1 0.124 1 0.017 1 0.017 1 0.184 6 0.023 1 0.022 1 0.022 1 0.032 1 0.032 1 0.013 1 0.003 1 0.033 1 0.041 1 0.017   1 0.040 1 0.016   1 0.020 1 0.007 1 0.006 1 0.008 1 0.007  
HSEh1PBE 1 0.127 6 0.191 1 0.020 1 0.188 6 0.025 1 0.025 6 0.026 1 0.036 1 0.036 1 0.016 1 0.006 1 0.037 1 0.044 6 0.016   1 0.044 1 0.019   1 0.022 1 0.009 1 0.008 1 0.010 1 0.009  
TPSSh 1 0.147 1 0.259 1 0.037 1 0.209 6 0.040 1 0.041 6 0.040 1 0.051 1 0.051 6 0.034 1 0.017 1 0.051 1 0.061 6 0.036 1 0.025 1 0.059 1 0.032 1 0.023 1 0.038 1 0.020 1 0.019 1 0.021 1 0.020  
wB97X-D 1 0.122 1 0.227 6 0.031 1 0.174 6 0.033 1 0.019 6 0.034 1 0.029 6 0.037 1 0.012 1 0.001 6 0.037 6 0.037 6 0.032 1 0.010 1 0.040 6 0.032 1 0.009 1 0.018 1 0.006 1 0.005 1 0.008 1 0.007  
B97D3 1 0.180 6 0.146 1 0.061 1 0.240 6 0.051 1 0.069 6 0.051 1 0.083 6 0.056 1 0.055 6 0.038 6 0.067 1 0.087 6 0.045 1 0.051 1 0.086 6 0.048 1 0.050 1 0.063 1 0.045 1 0.044 1 0.047 1 0.046 6 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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.147 6 0.256 6 0.012 6 0.231 6 0.033 6 0.019 6 0.019 6 0.037 5 0.026 6 0.030 1 0.004 6 0.031 6 0.071 3 0.042 2 0.006 3 0.056 2 0.051 2 0.006 1 0.031 6 0.006 1 0.010 1 0.010 1 0.010  
MP2=FULL 1 0.147 3 0.267 1 0.020 1 0.269 6 0.032 4 0.018 4 0.019 6 0.026 1 0.035 2 0.052 1 0.001 1 0.036 3 0.043 2 0.051 2 0.003 3 0.054 2 0.052 1 0.002 1 0.028 4 0.003 1 0.001 1 0.006 1 0.006  
MP3         5 0.019   6 0.033       1 0.000 1 0.028 1 0.043 1 0.013         1 0.022 1 0.005 1 0.006 1 0.005 1 0.006  
MP3=FULL   1 0.267 1 0.005 1 0.215 6 0.033 1 0.010 6 0.033 1 0.023 1 0.023 1 0.005 1 0.004 1 0.028 1 0.042 1 0.008   1 0.053 1 0.007   1 0.020 1 0.003 1 0.004 1 0.002 1 0.003  
MP4         2 0.029     1 0.040           2 0.023                    
B2PLYP 1 0.150 1 0.287 1 0.034 1 0.237 6 0.041 1 0.039 1 0.039 1 0.055 1 0.055 2 0.051 1 0.019 1 0.054 1 0.064 6 0.036   1 0.068 2 0.053   1 0.041 1 0.022 1 0.022 1 0.023 1 0.023  
B2PLYP=FULL 1 0.150 1 0.288 1 0.033 1 0.237 1 0.038 1 0.038 1 0.038 1 0.054 1 0.054 1 0.027 1 0.018 1 0.054 1 0.064 1 0.033   1 0.067 1 0.032   1 0.040 1 0.020 1 0.019 1 0.022 1 0.022  
B2PLYP=FULLultrafine 1 0.150 1 0.288 1 0.033 1 0.237 6 0.034 1 0.037 1 0.038 1 0.054 1 0.054 1 0.027 1 0.018 1 0.053 6 0.051 6 0.025   1 0.067 6 0.026   1 0.040 1 0.020 1 0.019 1 0.022 1 0.022  
Configuration interaction CID   1 0.268 1 0.004 1 0.214 4 0.015     2 0.026     1 0.009   1 0.038 1 0.006         1 0.017 1 0.004 1 0.005 1 0.004 1 0.005  
CISD   1 0.274 1 0.006 1 0.219 4 0.016     1 0.020     1 0.008   1 0.040 1 0.007         1 0.019 1 0.003 1 0.004 1 0.003 1 0.004  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   6 0.263 1 0.020 1 0.253 5 0.037 1 0.020 2 0.028 3 0.033 6 0.032 2 0.049 1 0.005 1 0.039 2 0.054 2 0.049   1 0.064 2 0.050   1 0.032 1 0.010 1 0.010 1 0.010 1 0.010  
QCISD(T)         1 0.035     1 0.043                                
Coupled Cluster CCD   1 0.283 1 0.011 1 0.233 6 0.034 1 0.014 1 0.013 2 0.031 1 0.027 1 0.013 1 0.000 1 0.032 1 0.047 1 0.014   1 0.056 1 0.015   1 0.025 1 0.006 1 0.006 1 0.006 1 0.006  
CCSD         3 0.041 1 0.017 1 0.016 2 0.034 1 0.030 2 0.049 1 0.002 1 0.035 1 0.050 2 0.049 1 0.005 1 0.059 2 0.049 1 0.005 1 0.028 1 0.008 1 0.008 1 0.008 1 0.008  
CCSD=FULL         2 0.048         2 0.006 1 0.002 1 0.034 1 0.048 2 0.049 1 0.000 1 0.057 2 0.050 1 0.001 1 0.025 1 0.001 1 0.003 1 0.004 1 0.003  
CCSD(T)         3 0.029 1 0.034   1 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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 6 0.176 6 0.036 6 0.176 6 0.036 6 0.183 6 0.188     6 0.031
density functional BLYP                 1 0.065
B1B95 4 0.204 5 0.053             1 0.001
B3LYP 6 0.223 6 0.072 6 0.220 6 0.070 6 0.226 6 0.225     6 0.036
B3LYPultrafine                 1 0.032
B3PW91                 1 0.014
mPW1PW91                 1 0.007
M06-2X                 1 0.007
PBEPBE                 6 0.036
PBEPBEultrafine                 1 0.035
PBE1PBE                 1 0.006
HSEh1PBE                 1 0.008
TPSSh                 1 0.019
wB97X-D 1 0.192 1 0.050 1 0.193 1 0.049 1 0.209 1 0.206     1 0.005
B97D3                 1 0.044
Moller Plesset perturbation MP2 6 0.237 6 0.046 6 0.237 6 0.045 6 0.235 6 0.240     6 0.031
MP2=FULL                 1 0.002
MP3                 1 0.001
MP3=FULL                 1 0.001
B2PLYP                 1 0.020
B2PLYP=FULL                 1 0.019
B2PLYP=FULLultrafine                 1 0.019
Configuration interaction CID                 1 0.007
CISD                 1 0.006
Quadratic configuration interaction QCISD                 1 0.007
Coupled Cluster CCD                 1 0.001
CCSD                 1 0.005
CCSD=FULL                 1 0.001
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.