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Comparison of experiment and theory for aOPO

Species with coordinate aOPO
Species Name
PO2- Phosphorus dioxide anion
PO2 Phosphorus dioxide
PO2+ Phosphorus dioxide cation
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   17.01 3.41 14.81 0.71 0.71   0.41   0.11 0.11 1.91 0.71 1.21    
density functional LSDA 19.81     7.91 1.71     1.41                
SVWN   10.31     1.81   1.41       1.11          
BLYP   12.01 4.81 9.61 0.61 2.71 2.21 2.41       3.71 2.21      
B3LYP 30.71 12.61 4.91 10.31 2.51 2.51 2.01 2.11   0.81 1.71 3.51 2.01 2.61    
B3LYPultrafine             2.01           2.11   0.81  
B3PW91   12.21 4.31 9.91 1.91 1.91 1.51 1.61   0.51   2.81 1.61      
mPW1PW91   12.31     1.81 1.81 1.31 1.51       2.71 1.51      
M06-2X     0.81   2.01                      
PBEPBEultrafine         2.01                      
PBE1PBE         1.71                      
HSEh1PBE   12.21     1.71   1.31           1.41      
TPSSh         0.61   0.31     0.01     0.71      
wB97X-D     2.41   0.81   0.51   0.71   0.11 0.51 0.81   0.71  
B97D3   4.31     0.61       0.41           0.51  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   5.31 0.81 1.51 1.71 1.11 1.61 1.71   2.01 1.91 0.91 1.21 1.61   1.81
MP2=FULL   5.31 0.91 1.41 1.11 1.11 1.51 1.31       0.81 1.31 1.51   1.81
MP3             0.11                  
MP3=FULL         0.01                      
MP4         0.11               0.21      
B2PLYP         1.41               0.21      
Configuration interaction CID   12.11 3.31   0.41     0.11                
CISD   13.21 3.51   0.61     0.21                
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   15.41 3.81 12.01 0.81 0.81 0.71 0.51       1.81        
QCISD(T)         1.01                      
Coupled Cluster CCD   11.61 3.51 7.61 0.51 0.51 0.21 0.21                
CCSD         0.91                      
CCSD(T)         1.01                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 15.61 1.91 14.51 1.41 14.81 14.51
density functional B1B95   2.31        
B3LYP 10.91 3.21 10.31 3.11 10.41 10.51
Moller Plesset perturbation MP2 0.41 1.21 0.01 1.31 1.11 1.71
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.