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 rPO

Species with coordinate rPO
Species Name
Cl3PO Phosphoryl chloride
PO2 Phosphorus dioxide
F3PO Phosphoryl fluoride
HPO HPO
PO Phosphorus monoxide
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 3 0.033
PM3 8 0.021
PM6 8 0.010
composite G2 7 0.027
G3 9 0.025
G3B3 9 0.058
G3MP2 1 0.020
G4 7 0.013
CBS-Q 5 0.030

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-pCVDZ cc-pCVTZ aug-cc-pCVTZ
hartree fock HF 8 0.109 9 0.120 9 0.036 9 0.155 19 0.026 9 0.025 9 0.024 9 0.032 9 0.032 9 0.037 8 0.041 8 0.022 7 0.036 9 0.013 9 0.032 7 0.041 9 0.010 9 0.032 5 0.043 2 0.024 8 0.040 2 0.035 1 0.008 2 0.035 2 0.035
ROHF 2 0.073 4 0.062 5 0.028 3 0.086 5 0.023 5 0.023 5 0.023 5 0.031 4 0.031 2 0.039 1 0.039 2 0.017   5 0.007 5 0.031 2 0.036 4 0.004 4 0.031 2 0.036 2 0.025 2 0.036 2 0.036 1 0.009 2 0.036 2 0.035
density functional LSDA 7 0.101 7 0.100 8 0.030 7 0.123 7 0.023 8 0.023 8 0.024 7 0.017 8 0.017 8 0.012   1 0.027   8 0.038 8 0.015   8 0.040 1 0.013   1 0.022 1 0.005 1 0.004 1 0.038 1 0.006 1 0.006
BLYP 7 0.124 8 0.120 8 0.047 8 0.145 14 0.034 8 0.040 8 0.041 8 0.033 8 0.033 8 0.025 2 0.021 2 0.044 1 0.021 8 0.056 8 0.030   8 0.058 2 0.031   2 0.038 2 0.021 2 0.022 1 0.057 2 0.023 2 0.023
B1B95 9 0.101 1 0.015 9 0.021 9 0.113 9 0.014 9 0.015 9 0.015 9 0.011 9 0.011 9 0.011 1 0.007 3 0.015 1 0.005 9 0.028 9 0.010   9 0.029 4 0.005   2 0.008 2 0.006 2 0.005 1 0.025 2 0.005 2 0.004
B3LYP 9 0.111 9 0.099 9 0.028 9 0.122 9 0.021 9 0.021 9 0.021 9 0.015 4 0.014 9 0.011 8 0.011 8 0.024 7 0.014 9 0.035 9 0.013 5 0.013 7 0.038 9 0.014 5 0.013 2 0.016 8 0.011 2 0.002 1 0.034 2 0.003 2 0.003
B3LYPultrafine   2 0.094     9 0.021 2 0.020 5 0.022 2 0.013   1 0.003 2 0.001 2 0.023 1 0.001 3 0.036 8 0.013   3 0.038 8 0.012   2 0.016 2 0.002 2 0.002 1 0.034 2 0.003 2 0.003
B3PW91 3 0.072 8 0.097 8 0.025 8 0.119 8 0.018 8 0.018 8 0.018 8 0.013 3 0.011 8 0.011 2 0.001 2 0.021 1 0.000 8 0.032 8 0.012   8 0.035 2 0.005   2 0.014 2 0.001 2 0.000 1 0.032 2 0.001 2 0.001
mPW1PW91 5 0.060 9 0.092 6 0.025 9 0.115 9 0.015 9 0.015 9 0.015 9 0.011 9 0.011 9 0.011 2 0.005 3 0.017 1 0.003 9 0.028 7 0.011   9 0.031 3 0.004   2 0.010 2 0.005 2 0.004 1 0.027 2 0.003 2 0.003
M06-2X 3 0.051 3 0.077 8 0.015 2 0.096 8 0.011 2 0.006 2 0.007 2 0.003 2 0.003 3 0.007 1 0.010 2 0.009 1 0.008 2 0.020 3 0.003   3 0.023 3 0.003   2 0.003 2 0.008 2 0.008 1 0.019 2 0.007 2 0.007
PBEPBE 4 0.094 9 0.117 3 0.049 3 0.136 9 0.036 9 0.036 9 0.037 9 0.029 9 0.029 9 0.022 8 0.017 3 0.041 7 0.016 9 0.052 9 0.026   3 0.056 7 0.027   2 0.034 3 0.019 2 0.019 1 0.053 2 0.019 2 0.020
PBEPBEultrafine   2 0.114     14 0.035 2 0.038 2 0.038 2 0.030   1 0.021 2 0.018 2 0.041 1 0.019 3 0.054 3 0.027   3 0.056 3 0.028   2 0.035 2 0.018 2 0.019 1 0.053 2 0.020 2 0.020
PBE1PBE 3 0.066 1 0.019 3 0.025 2 0.109 8 0.015 3 0.015 2 0.015 2 0.007 2 0.007 3 0.001 1 0.004 2 0.017 1 0.003 3 0.030 2 0.005   2 0.032 3 0.005   2 0.011 2 0.004 2 0.003 1 0.028 2 0.003 2 0.002
HSEh1PBE 3 0.067 8 0.094 3 0.025 2 0.110 9 0.016 3 0.015 8 0.016 2 0.007 2 0.007 3 0.002 1 0.004 3 0.018 1 0.002 3 0.030 8 0.011   2 0.032 2 0.006   2 0.011 2 0.003 2 0.003 1 0.028 2 0.002 2 0.002
TPSSh 2 0.078 2 0.100 2 0.035 2 0.120 7 0.018 2 0.025 7 0.018 2 0.017 2 0.017 7 0.013 2 0.005 2 0.027 1 0.007 2 0.039 7 0.014 2 0.008 2 0.042 2 0.014 2 0.008 2 0.021 2 0.006 2 0.006 1 0.039 2 0.007 2 0.007
wB97X-D 2 0.063 2 0.082 7 0.014 2 0.102 7 0.013 2 0.011 7 0.013 2 0.004 7 0.013 2 0.003 2 0.007 7 0.014 1 0.006 7 0.016 7 0.014 2 0.005 2 0.028 7 0.014 2 0.005 2 0.008 2 0.007 2 0.006 1 0.024 2 0.006 2 0.005
B97D3 2 0.091 7 0.077 2 0.044 2 0.132 7 0.022 2 0.033 7 0.025 2 0.026 7 0.017 2 0.018 7 0.014 2 0.036 1 0.012 2 0.049 7 0.016 2 0.015 2 0.050 7 0.021 2 0.015 2 0.029 2 0.013 2 0.013 1 0.049 2 0.014 2 0.014
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-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 4 0.103 9 0.096 9 0.031 9 0.134 16 0.019 9 0.020 17 0.024 15 0.011 9 0.011 8 0.012 2 0.013 8 0.023 7 0.012 9 0.042 8 0.018 4 0.014 7 0.049 7 0.019 4 0.016 2 0.020 8 0.011 2 0.016 1 0.059 3 0.014 2 0.016
MP2=FULL 2 0.087 7 0.097 5 0.044 5 0.131 10 0.019 9 0.019 9 0.022 8 0.011 4 0.011 3 0.012 2 0.010 3 0.020 1 0.011 7 0.030 6 0.016 4 0.011 7 0.052 5 0.018 3 0.011 2 0.018 8 0.010 2 0.011 1 0.059 3 0.012 2 0.014
ROMP2 2 0.085 1 0.055 1 0.055 2 0.156 2 0.041 2 0.041 2 0.042 2 0.028 2 0.028 2 0.022 1 0.015 2 0.042   2 0.056 2 0.025   2 0.064     1 0.037 1 0.017 1 0.019 1 0.054 1 0.017 1 0.020
MP3         9 0.009   7 0.012       2 0.013 2 0.006 1 0.010 1 0.021 2 0.004         2 0.004 2 0.012 2 0.010 1 0.006 2 0.011 2 0.009
MP3=FULL   2 0.084 2 0.018 2 0.105 7 0.012 2 0.006 5 0.014 2 0.009 2 0.009 2 0.009 2 0.015 2 0.006 1 0.012 2 0.015 2 0.007   2 0.029 2 0.007   2 0.004 2 0.015 2 0.014 1 0.006 2 0.013 2 0.011
MP4   2 0.269     3 0.034     3 0.005 1 0.006   1 0.025 2 0.049   2 0.079 6 0.033   2 0.085 1 0.031     1 0.024 1 0.027 1 0.076 1 0.024 1 0.027
MP4=FULL   2 0.269     2 0.048       1 0.006   1 0.023     2 0.077 2 0.036   2 0.083 2 0.028     1 0.021 1 0.022 1 0.076 1 0.023 1 0.026
B2PLYP 2 0.089 1 0.103 2 0.038 2 0.156 8 0.023 1 0.024 2 0.029 1 0.013 2 0.019 2 0.007 2 0.007 1 0.028 1 0.007 1 0.039 7 0.014   2 0.048 2 0.012   2 0.024 2 0.008 2 0.009 1 0.045 2 0.009 2 0.010
B2PLYP=FULL 2 0.089 2 0.091 2 0.038 2 0.156 2 0.021 2 0.028 2 0.022 2 0.018 2 0.018 2 0.011 2 0.007 2 0.031 1 0.007 2 0.043 2 0.015   2 0.048 2 0.016   2 0.024 2 0.007 2 0.008 1 0.045 2 0.008 2 0.009
B2PLYP=FULLultrafine 2 0.089 2 0.104 2 0.038 2 0.156 5 0.022 2 0.028 2 0.029 2 0.018 2 0.018 2 0.011 2 0.007 2 0.031 1 0.007 2 0.043 2 0.015   2 0.048 2 0.016   2 0.024 2 0.007 2 0.008 1 0.045 2 0.008 2 0.009
Configuration interaction CID   4 0.091 4 0.014 2 0.109 8 0.008     6 0.017     2 0.018   1 0.017 1 0.015 1 0.011         2 0.003 2 0.017 2 0.015 1 0.006 2 0.016 2 0.014
CISD   4 0.099 4 0.018 2 0.116 8 0.007     4 0.009     2 0.016   1 0.016 1 0.017 1 0.010         2 0.005 2 0.014 2 0.013 1 0.007 2 0.014 2 0.012
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-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   9 0.120 5 0.037 5 0.160 8 0.021 5 0.023 6 0.026 7 0.013 7 0.012 3 0.006 2 0.002 3 0.025 1 0.001 7 0.039 5 0.008   3 0.044 3 0.010   2 0.021 3 0.003 2 0.004 1 0.044 2 0.003 2 0.004
QCISD(T)         5 0.029     3 0.020     1 0.011 1 0.035   1 0.049 1 0.021   1 0.056 1 0.023   1 0.033 1 0.013 1 0.015 1 0.046 1 0.014 1 0.015
QCISD(T)=FULL         1 0.035   1 0.037       1 0.008     1 0.048 1 0.018 1 0.009 1 0.054 1 0.017 1 0.009 1 0.033 1 0.010 1 0.009 1 0.046 1 0.011 1 0.013
QCISD(TQ)         1 0.051   1 0.055       1 0.005     1 0.065 1 0.015 1 0.007 1 0.076 1 0.017 1 0.007            
QCISD(TQ)=FULL         1 0.051   1 0.054       1 0.003     1 0.064 1 0.013 1 0.004 1 0.074 1 0.012              
Coupled Cluster CCD   5 0.100 5 0.023 5 0.126 11 0.011 5 0.010 5 0.012 7 0.011 3 0.007 3 0.002 2 0.008 3 0.009 1 0.006 6 0.027 3 0.001   3 0.032 3 0.003   2 0.008 2 0.007 2 0.005 1 0.044 2 0.007 2 0.004
CCSD         9 0.017 1 0.017 1 0.019 4 0.025 1 0.003 2 0.001 2 0.004 2 0.021 1 0.002 2 0.035 2 0.003 2 0.003 2 0.041 2 0.004 2 0.003 2 0.016 2 0.003 2 0.001 1 0.035 2 0.003 2 0.001
CCSD=FULL         3 0.018         2 0.004 2 0.006 3 0.020 1 0.005 3 0.035 3 0.002 3 0.006 3 0.040 3 0.003 3 0.007 2 0.015 2 0.006 2 0.006 1 0.033 2 0.005 2 0.003
CCSD(T)   1 0.127     7 0.024 3 0.021 2 0.015 3 0.007 1 0.000 1 0.016 2 0.009       4 0.017 1 0.010   1 0.020 1 0.010   2 0.011 1 0.013   2 0.011 1 0.013
CCSD(T)=FULL         3 0.024           1 0.007 1 0.009   1 0.042 3 0.016 2 0.007 1 0.057 2 0.015 2 0.006   1 0.007 1 0.007   2 0.009 1 0.011
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-pCVDZ 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         9 0.159 9 0.013 9 0.157 9 0.014 9 0.140 9 0.130
density functional B1B95         7 0.123 6 0.029        
B3LYP         9 0.128 7 0.034 8 0.124 7 0.034 9 0.114 8 0.107
wB97X-D         2 0.108 2 0.027 2 0.104 2 0.027 2 0.095 2 0.084
Moller Plesset perturbation MP2         9 0.123 9 0.034 7 0.126 9 0.045 9 0.121 9 0.103
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.