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Comparison of experiment and theory for aOCO

Species with coordinate aOCO
Species Name
HCOOH Formic acid
CH3COOH Acetic acid
CH3OCHO methyl formate
C4H2O3 Maleic Anhydride
C3H8O2 Methane, dimethoxy-
C3H6O3 1,3,5-Trioxane
CO2- Carbon dioxide anion
CO2 Carbon dioxide
CO2+ Carbon dioxide cation
C4H8O2 Ethyl acetate
C2H2O4 Oxalic Acid
CH2O2 Dioxirane
C4H8O2 1,3-Dioxane
HOCO Hydrocarboxyl radical
HOCO+ Hydrocarboxyl cation
C2H4O4 Formic acid dimer
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1.916 1.016 1.016 1.016 0.816 0.816 0.811 0.916 0.916 0.916 1.19 1.015 0.916 0.916 1.26 0.915 1.014 0.94 0.12
density functional LSDA 6.316 1.716 1.616 0.815 1.115 1.215 0.915 1.015 1.115 1.215   1.45 1.315 1.015 0.22 1.015 1.36 0.22  
SVWN   1.813     1.213 1.85 1.013 1.55 1.75 1.95   4.011 2.05 1.55   1.45 1.45    
BLYP 6.315 0.916 1.012 0.915 10.816 2.316 0.515 0.611 0.416 0.516   0.25 0.515 0.414   0.412 0.25    
B1B95 4.315 0.915 0.915 0.715 0.616 0.615 0.615 0.615 0.615 0.614   0.55 0.615 0.615 0.12 0.514 3.613 0.12  
B3LYP 4.816 0.816 0.816 0.716 0.516 0.416 0.416 0.416 0.410 0.516 0.58 0.415 0.916 0.416 0.14 1.012 3.116 0.14 0.12
B3LYPultrafine   1.05     0.516 0.65 0.38 0.45       0.25 0.55 0.412   0.15 0.716    
B3PW91 7.09 0.816 0.816 0.616 0.516 0.516 0.513 0.516 0.610 0.616   0.45 0.516 0.516   0.412 0.79    
mPW1PW91 6.29 0.916 1.09 0.616 0.616 0.616 0.516 0.516 0.616 0.716   0.45 0.616 0.612   0.414 0.45    
M06-2X 2.75 1.25 11.615 0.45 0.713 0.55 0.55 0.55 0.55 0.99   0.55 0.55 0.89   0.45 0.99    
PBEPBE 8.19 1.115 1.58 1.18 0.716 0.716 0.516 0.616 0.516 0.616 0.38 0.55 1.016 0.516 0.52 0.36 0.59 0.52 0.22
PBEPBEultrafine   1.75     0.613 0.95 0.35 0.75       0.55 0.95 0.65   0.45 0.45    
PBE1PBE 7.85 1.25 1.25 0.25 0.613 0.75 0.45 0.65 0.65 0.85   0.55 0.75 0.55   0.45 0.55    
HSEh1PBE 7.85 0.913 1.25 0.25 0.613 0.75 0.613 0.65 0.65 0.85   0.55 0.75 0.613   0.45 0.55    
TPSSh 10.94 1.64 1.64 0.34 11.016 0.94 11.016 0.64 0.64 11.016   0.54 0.84 11.016 0.22 0.34 0.44    
wB97X-D 5.14 1.14 10.916 0.44 11.216 0.64 11.116 0.54 11.216 0.74   11.216 11.116 11.216 0.12 0.24 11.216 0.02  
B97D3 3.52 10.716 1.32 0.72 10.916 1.22 0.42 0.82 11.016 1.12   0.52 0.92 0.72 0.62 0.52 10.916 0.52  
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 2.710 0.716 0.715 1.116 10.916 0.416 0.516 11.016 0.416 0.716   0.315 0.416 3.316 0.13 0.312 3.613 0.23 0.12
MP2=FULL 2.99 0.712 0.79 1.49 3.316 0.413 0.313 0.316 0.410 0.812   0.17 0.412 3.415 0.13 0.17 0.510   0.12
MP3         0.511   12.114         0.23 0.53 0.53          
MP3=FULL   0.52 0.52 1.02 12.114 0.42 12.114 0.52 0.72 0.92   0.32 0.62 0.62          
MP4   1.25     0.68       0.64     0.23 0.53 0.43          
MP4=FULL   0.83     0.33       0.63       0.53 0.43          
B2PLYP 3.05 0.95 0.95 0.45 0.613 0.45 0.25 0.45 0.45 0.79   0.25 0.45 10.916   0.15 0.59    
B2PLYP=FULL 3.34 1.35 1.22 0.62 0.45 0.54 0.25 0.52 0.54 0.64   0.24 0.54 0.34   0.14 0.24    
B2PLYP=FULLultrafine 3.74 1.04 1.04 0.44 0.412 0.64 0.14 0.54 0.54 0.74   0.24 0.74 0.34   0.04 0.24    
Configuration interaction CID   0.85 0.85 1.05 1.28     0.95                      
CISD   0.94 0.85 1.15 1.28     0.85                      
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 3.62 1.210 0.85 1.85 0.511 0.36 0.18 0.38 0.413 0.78   0.13 0.36 0.68   0.13 0.65    
QCISD(T)         0.56   0.72 0.43 0.32     0.23 0.54 0.22   0.32 0.22    
QCISD(T)=FULL         0.42   0.12           0.72 0.52          
Coupled Cluster CCD 3.82 0.75 0.75 1.55 3.712 0.35 0.35 0.65 0.65 0.75   0.13 0.46 0.34   0.12 0.22    
CCSD         0.510   0.02   0.42 0.79   0.25 0.45 0.69   0.15 0.67    
CCSD=FULL         0.57         0.87   0.23 0.43 0.67   0.13 0.67    
CCSD(T)         0.45 0.34 0.62 0.43 0.32     0.23 0.54 0.44   0.23 0.12    
CCSD(T)=FULL         0.43             0.23 0.53 0.53          
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 Sadlej_pVTZ

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 1.216 0.916 1.216 0.916 1.116 1.116
density functional B1B95 0.98 0.78        
B3LYP 0.816 0.416 0.916 0.416 0.616 0.616
wB97X-D 0.34 0.54 0.84 0.54 0.24 0.24
Moller Plesset perturbation MP2 1.116 0.416 1.216 0.516 0.916 0.916
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.