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 rPCl

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 2 0.179
PM3 14 0.032
PM6 14 0.019
composite G2 11 0.049
G3 14 0.012
G3B3 14 0.048
G4 14 0.027
CBS-Q 9 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 Def2TZVPP 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
hartree fock HF 13 0.090 14 0.191 14 0.013 14 0.165 37 0.012 14 0.012 14 0.014 14 0.018 14 0.018 14 0.008 13 0.007 14 0.024 14 0.035 14 0.028 14 0.011 3 0.011 14 0.030 14 0.011 3 0.011 1 0.012 13 0.007 1 0.002 1 0.001 1 0.001
ROHF         1 0.029                             1 0.012 1 0.001 1 0.002 1 0.001 1 0.001
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            
BLYP 13 0.171 14 0.258 14 0.065 14 0.240 27 0.069 14 0.080 14 0.082 9 0.086 14 0.090 14 0.063 1 0.064 1 0.104 1 0.065 14 0.092 14 0.068   13 0.094 1 0.081   1 0.084 1 0.067 1 0.066 1 0.069 1 0.068
B1B95 14 0.120 1 0.012 14 0.010 14 0.174 14 0.018 14 0.020 14 0.021 14 0.025 14 0.025 14 0.010 1 0.000 1 0.029 1 0.001 14 0.033 14 0.010 1 0.019 14 0.031 5 0.055 1 0.019 1 0.017 1 0.002 1 0.001 1 0.003 1 0.002
B3LYP 14 0.139 14 0.222 14 0.034 14 0.204 14 0.048 14 0.048 14 0.049 14 0.055 2 0.052 14 0.034 13 0.027 14 0.057 14 0.037 14 0.061 14 0.038 3 0.026 6 0.059 14 0.034 3 0.025 1 0.049 13 0.028 1 0.032 1 0.035 1 0.034
B3LYPultrafine   1 0.263     14 0.048 1 0.052 1 0.053 1 0.067   1 0.040 1 0.030 1 0.065 1 0.032 1 0.072 12 0.040   1 0.071 14 0.030   1 0.049 1 0.033 1 0.032 1 0.035 1 0.034
B3PW91 2 0.112 14 0.204 14 0.019 14 0.185 14 0.032 14 0.032 9 0.031 14 0.036 2 0.032 14 0.019 1 0.012 1 0.044 1 0.014 14 0.044 14 0.022   13 0.046 4 0.059   1 0.030 1 0.014 1 0.014 1 0.016 1 0.015
mPW1PW91 3 0.088 14 0.195 2 0.014 14 0.177 14 0.024 14 0.024 14 0.025 14 0.029 14 0.029 14 0.013 1 0.005 1 0.035 1 0.007 14 0.037 6 0.014   13 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 14 0.011 1 0.175 14 0.022 1 0.022 1 0.022 1 0.032 1 0.032 4 0.060 1 0.006 1 0.032 1 0.007 1 0.042 4 0.060   1 0.043 4 0.060   1 0.023 1 0.008 1 0.007 1 0.009 1 0.008
PBEPBE 2 0.131 14 0.225 2 0.038 2 0.202 14 0.052 14 0.052 14 0.052 14 0.058 14 0.058 14 0.036 13 0.028 1 0.068 14 0.037 11 0.063 14 0.040   2 0.057 6 0.037 1 0.002 1 0.051 1 0.036 1 0.034 1 0.038 1 0.036
PBEPBEultrafine   1 0.271     24 0.053 1 0.057 1 0.058 1 0.072   1 0.044 1 0.033 1 0.068 1 0.035 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 14 0.023 1 0.022 1 0.022 1 0.032 1 0.032 1 0.013 1 0.003 1 0.033 1 0.006 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 13 0.193 1 0.020 1 0.188 13 0.026 1 0.025 14 0.025 1 0.036 1 0.036 1 0.016 1 0.006 1 0.037 1 0.008 1 0.044 13 0.017   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 14 0.040 1 0.041 14 0.040 1 0.051 1 0.051 14 0.036 1 0.017 1 0.051 1 0.019 1 0.061 14 0.037 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 14 0.034 1 0.174 14 0.036 1 0.019 14 0.036 1 0.029 14 0.038 1 0.012 1 0.001 14 0.039 1 0.005 14 0.037 14 0.035 1 0.010 1 0.040 14 0.035 1 0.009 1 0.018 1 0.006 1 0.005 1 0.008 1 0.007
B97D3 1 0.180 14 0.116 1 0.061 1 0.240 14 0.048 1 0.069 14 0.048 1 0.083 14 0.052 1 0.055 14 0.039 1 0.080 1 0.044 1 0.087 14 0.044 1 0.051 1 0.086 14 0.046 1 0.050 1 0.063 1 0.045 1 0.044 1 0.047 1 0.046
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 2 0.118 14 0.247 14 0.010 14 0.225 30 0.034 14 0.017 14 0.018 27 0.031 14 0.023 17 0.031 1 0.004 14 0.029 14 0.034 14 0.054 9 0.041 2 0.006 6 0.049 6 0.050 2 0.006 1 0.031 13 0.006 1 0.010 1 0.010 1 0.010
MP2=FULL 2 0.117 6 0.249 2 0.018 2 0.235 17 0.032 9 0.016 9 0.016 14 0.022 2 0.025 5 0.057 1 0.001 1 0.036 1 0.002 6 0.037 5 0.056 2 0.003 6 0.048 5 0.057 1 0.002 1 0.028 8 0.004 1 0.001 1 0.006 1 0.006
MP3         14 0.020   14 0.035       1 0.000 1 0.028 1 0.001 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 14 0.035 1 0.010 14 0.036 1 0.023 1 0.023 1 0.005 1 0.004 1 0.028 1 0.001 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   1 0.241     5 0.025     1 0.040 1 0.015           4 0.023                  
B2PLYP 1 0.150 1 0.287 1 0.034 1 0.237 17 0.040 1 0.039 1 0.039 1 0.055 1 0.055 4 0.059 1 0.019 1 0.054 1 0.020 1 0.064 17 0.043   1 0.068 4 0.060   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 0.019 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 12 0.034 1 0.037 1 0.038 1 0.054 1 0.054 1 0.027 1 0.018 1 0.053 1 0.019 1 0.064 1 0.032   1 0.067 1 0.032   1 0.040 1 0.020 1 0.019 1 0.022 1 0.022
Configuration interaction CID   2 0.248 2 0.008 2 0.206 9 0.012     3 0.021     1 0.009   1 0.007 1 0.038 1 0.006         1 0.017 1 0.004 1 0.005 1 0.004 1 0.005
CISD   2 0.255 2 0.007 2 0.212 9 0.013     2 0.015     1 0.008   1 0.006 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 Def2TZVPP 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
Quadratic configuration interaction QCISD   14 0.257 2 0.014 2 0.238 14 0.036 2 0.017 3 0.025 6 0.028 14 0.029 5 0.053 1 0.005 1 0.039 1 0.007 3 0.049 5 0.053   1 0.064 4 0.059   1 0.032 1 0.010 1 0.010 1 0.010 1 0.010
QCISD(T)         2 0.029     1 0.043           1 0.043 1 0.012   1 0.053 1 0.013            
Coupled Cluster CCD   2 0.262 2 0.008 2 0.221 17 0.033 2 0.012 2 0.012 3 0.026 2 0.021 2 0.009 1 0.000 1 0.032 1 0.001 3 0.044 2 0.010   2 0.049 2 0.011   1 0.025 1 0.006 1 0.006 1 0.006 1 0.006
CCSD         12 0.037 1 0.017 1 0.016 2 0.034 1 0.030 4 0.059 1 0.002 1 0.035 1 0.005 1 0.050 4 0.059 1 0.005 1 0.059 4 0.059 1 0.005 1 0.028 1 0.008 1 0.008 1 0.008 1 0.008
CCSD=FULL         4 0.057         4 0.006 1 0.002 1 0.034 1 0.001 1 0.048 4 0.060 1 0.000 1 0.057 4 0.061 1 0.001 1 0.025 1 0.001 1 0.003 1 0.004 1 0.003
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 Def2TZVPP 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

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         14 0.172 14 0.033 14 0.172 14 0.033 14 0.176 14 0.181
density functional B1B95         12 0.204 12 0.055        
B3LYP         14 0.223 14 0.071 14 0.219 14 0.070 14 0.224 14 0.222
wB97X-D         1 0.192 1 0.050 1 0.193 1 0.049 1 0.209 1 0.206
Moller Plesset perturbation MP2         14 0.235 14 0.045 14 0.234 14 0.043 14 0.229 14 0.235
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.