National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

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 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 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 0.028 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 13 0.012
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 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 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 0.061 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 0.072 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 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 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 15 0.008 1 0.032 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 25 0.028 1 0.068 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 0.075 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 0.041 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 0.044 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 0.061 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 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 14 0.065 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 14 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 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 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 0.054 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 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 0.043 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 0.042 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 0.064 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 0.064 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 26 0.033 1 0.037 1 0.038 1 0.054 1 0.054 1 0.027 1 0.018 1 0.053 15 0.050 15 0.025   1 0.067 15 0.025   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 0.038 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 0.040 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   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 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 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 0.050 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 0.048 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 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 14 0.172 14 0.033 14 0.172 14 0.033 14 0.176 14 0.181     14 0.035
density functional BLYP                 1 0.065
B1B95 12 0.204 12 0.055             1 0.001
B3LYP 14 0.223 14 0.071 14 0.219 14 0.070 14 0.224 14 0.222     14 0.037
B3LYPultrafine                 1 0.032
B3PW91                 1 0.014
mPW1PW91                 1 0.007
M06-2X                 1 0.007
PBEPBE                 14 0.037
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 14 0.235 14 0.045 14 0.234 14 0.043 14 0.229 14 0.235     14 0.034
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.