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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
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 0.040
PM3 6 0.023
PM6 7 0.009
composite G2 5 0.030
G3 7 0.026
G3B3 7 0.020
G4 6 0.014
CBS-Q 4 0.031

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 cc-pCVTZ
hartree fock HF 6 0.104 7 0.116 7 0.035 7 0.151 18 0.026 7 0.026 7 0.025 7 0.033 7 0.033 7 0.038 6 0.042 6 0.023 7 0.014 7 0.033 5 0.043 7 0.012 7 0.033 3 0.048 6 0.041  
ROHF 2 0.073 3 0.064 4 0.031 2 0.093 4 0.023 4 0.023 4 0.023 4 0.031 3 0.032 2 0.039   1 0.017 4 0.008 4 0.031 1 0.036 3 0.005 3 0.031 1 0.036    
density functional LSDA 7 0.101 7 0.093 7 0.029 7 0.123 7 0.023 7 0.023 7 0.023 7 0.017 7 0.016 7 0.012   1 0.027 7 0.038 7 0.015   7 0.040 1 0.013      
SVWN   7 0.100     6 0.022 1 0.026 6 0.023 1 0.018 1 0.018 1 0.010   6 0.025 1 0.042 1 0.013   1 0.042 1 0.013      
BLYP 5 0.133 6 0.121 6 0.046 6 0.147 12 0.033 6 0.039 6 0.041 6 0.033 6 0.033 6 0.024     6 0.056 6 0.030   6 0.058        
B1B95 7 0.109 7 0.087 7 0.021 7 0.115 7 0.014 7 0.015 7 0.015 7 0.012 7 0.011 7 0.012   1 0.016 7 0.029 7 0.012   7 0.029 3 0.005      
B3LYP 7 0.120 7 0.100 7 0.028 7 0.124 7 0.021 7 0.021 7 0.022 7 0.015 2 0.016 7 0.012 6 0.013 6 0.024 7 0.036 7 0.014 3 0.016 5 0.038 7 0.015 3 0.016 6 0.013  
B3LYPultrafine         7 0.021   3 0.022           1 0.037 6 0.014   1 0.039 6 0.013      
B3PW91 1 0.072 6 0.098 6 0.024 6 0.122 6 0.018 6 0.018 6 0.018 6 0.013 1 0.013 6 0.012     6 0.032 6 0.013   6 0.035 1 0.001      
mPW1PW91 3 0.055 7 0.094 4 0.026 7 0.116 7 0.015 7 0.015 7 0.015 7 0.012 7 0.011 7 0.012   1 0.017 7 0.028 5 0.013   7 0.031 1 0.004      
M06-2X 1 0.050 1 0.080 7 0.014 1 0.098 7 0.012 1 0.008 1 0.008 1 0.002 1 0.002 2 0.006   1 0.011 1 0.021 2 0.003   1 0.024 2 0.003      
PBEPBE 2 0.095 7 0.117 1 0.052 1 0.139 7 0.036 7 0.036 7 0.036 7 0.029 7 0.029 7 0.022 6 0.017 1 0.042 7 0.052 7 0.026   1 0.057 5 0.027   1 0.020  
PBEPBEultrafine         12 0.035               1 0.056 1 0.028   1 0.057 1 0.028      
PBE1PBE 1 0.066 1 0.027 1 0.027 1 0.111 6 0.016 1 0.016 1 0.016 1 0.009 1 0.009 1 0.002   1 0.018 1 0.031 1 0.005   1 0.032 1 0.005      
HSEh1PBE 1 0.067 7 0.095 1 0.028 1 0.112 7 0.016 1 0.016 7 0.016 1 0.009 1 0.009 1 0.002   1 0.019 1 0.031 7 0.012   1 0.033 1 0.005      
TPSSh         6 0.017   6 0.017     6 0.014       6 0.014            
wB97X-D     6 0.014   6 0.014   6 0.014   6 0.014     6 0.014 6 0.014 6 0.015     6 0.015      
B97D3   6 0.071     6 0.020       6 0.016               6 0.016      
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 cc-pCVTZ
Moller Plesset perturbation MP2 2 0.102 7 0.096 7 0.031 7 0.128 14 0.019 7 0.019 15 0.024 13 0.011 7 0.010 7 0.011   7 0.021 7 0.038 6 0.017 2 0.015 5 0.050 5 0.018 2 0.016 6 0.011 1 0.015
MP2=FULL 1 0.084 5 0.097 3 0.042 3 0.112 8 0.019 7 0.018 7 0.021 6 0.010 2 0.008 2 0.011   1 0.003 5 0.029 4 0.015 2 0.012 5 0.048 3 0.017 1 0.012 6 0.010 1 0.013
ROMP2 1 0.085 1 0.055 1 0.055 1 0.156 1 0.041 1 0.041 1 0.042 1 0.028 1 0.028 1 0.022   1 0.042 1 0.056 1 0.025   1 0.064        
MP3         7 0.009   6 0.012                          
MP3=FULL         6 0.012   3 0.017                          
MP4   1 0.072     3 0.034     2 0.004 1 0.006     1 0.005 1 0.079 5 0.030   1 0.085        
MP4=FULL   1 0.072     1 0.003       1 0.006       1 0.077 1 0.043   1 0.083 1 0.028      
B2PLYP         6 0.021         1 0.004       6 0.014     1 0.007      
B2PLYP=FULLultrafine         3 0.016                              
Configuration interaction CID   2 0.096 2 0.010   6 0.009     4 0.020                        
CISD   2 0.106 2 0.015   6 0.008     2 0.009                        
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 cc-pCVTZ
Quadratic configuration interaction QCISD   7 0.121 3 0.037 3 0.169 6 0.021 3 0.023 4 0.026 5 0.013 5 0.013 2 0.007   1 0.026 5 0.038 4 0.009   1 0.044 2 0.009   1 0.004  
QCISD(T)         4 0.028     2 0.018                        
Coupled Cluster CCD   3 0.102 3 0.022 3 0.130 9 0.011 3 0.010 3 0.012 5 0.013 1 0.009 1 0.001   1 0.003 4 0.020 1 0.001   1 0.031 1 0.003      
CCSD         7 0.016     2 0.034   1 0.002       1 0.000     1 0.001      
CCSD=FULL         2 0.018         1 0.004   1 0.022 1 0.037 2 0.003 1 0.006 1 0.040 2 0.003 1 0.006    
CCSD(T)   1 0.127     6 0.024 2 0.018 1 0.015 2 0.008 1 0.000   1 0.009     3 0.017         1 0.011 1 0.011
CCSD(T)=FULL         2 0.024             1 0.009 1 0.042 2 0.016 1 0.007 1 0.057 1 0.015 1 0.006   1 0.009
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 cc-pCVTZ

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 7 0.155 7 0.014 7 0.152 7 0.015 7 0.136 7 0.127
density functional B1B95 6 0.124 6 0.029        
B3LYP 7 0.130 6 0.034 6 0.127 6 0.034 7 0.117 6 0.110
Moller Plesset perturbation MP2 7 0.122 7 0.034 6 0.122 7 0.041 7 0.124 7 0.104
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.