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Comparison of experiment and theory for rOP

Species with coordinate rOP
Species Name
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 0.046
PM3 1 0.017
composite G2 1 0.012
G3 1 0.012
G3B3 1 0.036
G4 1 0.024
CBS-Q 1 0.012

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.038 1 0.070 1 0.004 1 0.093 1 0.012 1 0.012 1 0.015 1 0.021 1 0.021 1 0.028 1 0.007 1 0.009 1 0.023 1 0.031 1 0.008 1 0.028 1 0.035
density functional LSDA 1 0.102 1 0.052 1 0.052 1 0.144 1 0.035 1 0.035 1 0.023 1 0.024 1 0.024 1 0.012   1 0.057 1 0.018 1 0.006 1 0.042 1 0.006 1 0.003
SVWN   1 0.125     1 0.035   1 0.023       1 0.036            
BLYP 1 0.125 1 0.153 1 0.080 1 0.173 2 0.044 1 0.062 1 0.049 1 0.053 1 0.053 1 0.038   1 0.083 1 0.045        
B1B95 1 0.084 1 0.042 1 0.042 1 0.132 1 0.025 1 0.025 1 0.015 1 0.015 1 0.015 1 0.006   1 0.045 1 0.010 1 0.000 1 0.035 1 0.001 1 0.008
B3LYP 1 0.098 1 0.124 1 0.053 1 0.144 1 0.036 1 0.036 1 0.027 1 0.027 1 0.027 1 0.015 1 0.039 1 0.057 1 0.020 1 0.010 1 0.046 1 0.011 1 0.002
B3LYPultrafine         1 0.036                        
B3PW91 1 0.094 1 0.120 1 0.049 1 0.139 1 0.031 1 0.031 1 0.021 1 0.021 1 0.021 1 0.011   1 0.052 1 0.015        
mPW1PW91 1 0.088 1 0.114 1 0.043 1 0.133 1 0.025 1 0.025 1 0.016 1 0.016 1 0.016 1 0.006   1 0.046 1 0.010        
M06-2X     1 0.016   1 0.021                        
PBEPBE 1 0.118 1 0.146 1 0.072 1 0.165 1 0.054 1 0.054 1 0.041 1 0.043 1 0.043 1 0.032   1 0.075 1 0.036 1 0.025     1 0.015
PBE1PBE         1 0.026                        
HSEh1PBE   1 0.116     1 0.027   1 0.018           1 0.012        
TPSSh         1 0.010   1 0.017     1 0.022     1 0.019        
wB97X-D     1 0.003   1 0.015   1 0.021   1 0.022   1 0.014 1 0.021 1 0.024     1 0.030  
B97D3   1 0.050     1 0.005       1 0.012             1 0.021  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1 0.081 1 0.158 1 0.064 1 0.175 2 0.031 1 0.042 1 0.037 2 0.023 1 0.026 1 0.019 1 0.043 1 0.063 1 0.021 1 0.011 1 0.065 1 0.019 1 0.008
MP2=FULL 1 0.081 1 0.158 1 0.063 1 0.175 1 0.041 1 0.041 1 0.035 1 0.025 1 0.025 1 0.014   1 0.061 1 0.018 1 0.007     1 0.003
MP3         1 0.022   1 0.016                    
MP3=FULL         1 0.016                        
MP4   1 0.155     1 0.049       1 0.033       1 0.030        
B2PLYP         1 0.039               1 0.020        
Configuration interaction CID   1 0.113 1 0.036 1 0.134 1 0.017     1 0.000                  
CISD   1 0.118 1 0.040 1 0.142 1 0.020     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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.131 1 0.052 1 0.163 1 0.034 1 0.034 1 0.029 1 0.016 1 0.016 1 0.011   1 0.056 1 0.014        
QCISD(T)         1 0.041             1 0.065 1 0.023   1 0.065 1 0.020  
Coupled Cluster CCD   1 0.122 1 0.044 1 0.142 1 0.025 1 0.025 1 0.019 1 0.008 1 0.008 1 0.002   1 0.044 1 0.005   1 0.044 1 0.001  
CCSD         1 0.030                        
CCSD(T)                       1 0.062 1 0.021   1 0.062 1 0.017  
CCSD(T)=FULL         1 0.038                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1 0.097 1 0.004 1 0.098 1 0.003 1 0.089 1 0.081
density functional B3LYP 1 0.148 1 0.047 1 0.147 1 0.048 1 0.142 1 0.129
Moller Plesset perturbation MP2 1 0.177 1 0.057 1 0.176 1 0.058 1 0.168 1 0.155
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.