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Comparison of experiment and theory for aCOO

18 10 24 13 42
Species with coordinate aCOO
Species Name
CH2O2 Dioxirane
C2H4O4 Formic acid dimer
H2COO Dioxymethyl radical
H2COO+ dioxymethyl 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 2.72 4.22 4.22 2.42 2.52 2.62 3.11 2.42 2.42 2.32 2.02 2.32 3.02 2.22 2.12 2.72 2.22 2.71   2.22
density functional LSDA 0.51 0.81 0.81 1.51 1.81 1.71 1.81 2.11 2.01 1.81 1.81 2.11 1.91 1.81   1.51 1.71      
BLYP 1.72 0.92 0.92 0.62 0.92 0.82 0.92 1.12 1.12 0.92 1.31 1.51 1.02 0.92   1.01 1.11      
B1B95 2.02 0.72 0.72 0.92 1.22 1.22 1.12 1.32 1.32 1.61 1.41 1.71 1.32 1.22   1.01 1.12      
B3LYP 1.92 0.72 0.72 0.82 1.02 1.02 1.02 1.22 1.22 1.12 1.31 1.12 1.22 1.02 1.41 0.82 0.92 1.31    
B3LYPultrafine   0.81     1.02 1.41 1.31 1.61     1.31 1.51 1.61 1.02   1.01 1.02      
B3PW91 1.92 0.62 0.62 0.92 1.22 1.22 1.22 1.42 1.42 1.32 1.61 1.81 1.32 1.22   1.21 1.22      
mPW1PW91 2.02 0.72 0.72 0.92 1.22 1.22 1.22 1.42 1.42 1.32 1.51 1.71 1.32 1.22   1.11 1.41      
M06-2X 1.01 1.51 1.32 0.61 1.02 1.11 1.01 1.21 1.21 1.22 1.02 1.01 1.21 0.92   0.61 0.82      
PBEPBE 1.72 0.92 0.92 0.72 1.02 1.02 1.12 1.22 1.22 1.12 1.51 1.71 1.22 1.12   1.11 1.02      
PBEPBEultrafine   1.21     1.02 1.41 1.51 1.71     1.51 1.71 1.61 1.51   1.11 1.41      
PBE1PBE 0.81 0.81 0.81 1.31 1.32 1.61 1.51 1.81 1.91 1.71 1.51 1.81 1.81 1.61   1.11 1.41      
HSEh1PBE 0.81 0.72 0.81 1.31 1.22 1.61 1.22 1.81 1.81 1.71 1.51 1.81 1.71 1.32   1.11 1.41      
TPSSh 0.41 1.11 1.11 1.01 1.12 1.41 1.02 1.51 1.51 1.12 1.21 1.51 1.41 1.02 1.31 0.81 1.11 1.21    
wB97X-D 0.41 1.21 0.92 0.81 1.12 1.21 1.02 1.31 1.22 1.31 1.11 1.12 1.12 1.02 1.21 0.71 0.92 1.11    
B97D3 0.11 0.82 1.11 1.01 1.12 1.51 1.12 1.81 1.32 1.61 1.12 1.22 1.71 1.12 1.61 1.21 1.02 1.61   0.31
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.82 2.02 2.02 1.22 1.62 1.62 1.42 2.12 2.12 1.72 2.41 1.82 1.92 1.72 2.31 1.32 1.52 2.21    
MP2=FULL 1.72 2.02 2.02 1.22 1.62 1.62 1.42 2.02 2.12 1.72 2.61 2.61 1.92 1.92 2.41 1.81 1.62 2.31    
MP3         0.61   0.42       0.51 0.31 1.11 0.51            
MP3=FULL   3.91 3.91 1.91 0.72 0.71 0.42 1.21 1.31 1.01 0.71 0.41 1.21 0.81   0.41 0.31      
MP4   0.22     1.32       2.31   2.21 2.31 2.01 2.01   1.41 1.81      
MP4=FULL   0.21     1.81       2.41   2.31   2.01 2.11   1.51 1.91      
B2PLYP 0.11 0.91 0.91 1.01 1.02 1.31 1.31 1.71 1.71 1.12 1.41 1.61 1.51 1.12   0.91 0.82     0.11
B2PLYP=FULL 0.11 0.91 0.91 1.01 1.41 1.31 1.31 1.71 1.71 1.41 1.41 1.61 1.51 1.51   0.91 1.21      
B2PLYP=FULLultrafine 0.11 0.81 0.81 1.01 1.02 1.31 1.31 1.71 1.71 1.41 1.41 1.61 1.12 1.02   0.91 0.92   0.11  
Configuration interaction CID   3.42 3.42 1.92 0.42     0.62     0.11                  
CISD   2.82 2.82 1.72 0.32     0.62     0.11                  
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2.61 2.92 2.92 1.42 1.22 1.22 1.12 0.72 0.72 1.02 0.81 1.11 1.02 0.92   1.91 1.02      
QCISD(T)         0.32   0.51 0.11 0.21   0.01 0.11 0.21 0.21   0.81 0.51      
QCISD(T)=FULL         0.11   0.21       0.11   0.21 0.11 0.11 0.71 0.21 0.21    
QCISD(TQ)         0.91   0.41           1.01 0.61   0.21        
QCISD(TQ)=FULL         0.91   0.41           1.01     0.21        
Coupled Cluster CCD 2.71 3.02 3.02 1.72 0.62 0.42 0.22 0.82 0.82 0.62 0.41 0.21 0.72 0.31   0.61 0.21      
CCSD         0.42   0.01   0.31 0.42 0.01 0.11 0.11 0.42 0.21 1.01 0.62      
CCSD=FULL         0.32         0.42 0.11 0.11 0.11 0.42 0.11 1.01 0.52      
CCSD(T)         0.32 0.21 0.41 0.31 0.22 0.11 0.21 0.01 0.11 0.01   0.71 0.31      
CCSD(T)=FULL         0.21           0.31 0.01 0.11 0.11 0.11 0.71 0.01 0.01    
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 aug-cc-pCVTZ daug-cc-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.12 2.42 1.32 2.42 1.42 1.42     2.72
density functional B1B95 0.71 0.91              
B3LYP 1.22 0.82 1.12 0.82 1.22 1.22     1.02
PBEPBE                 0.72
wB97X-D 1.31 0.71 1.11 0.71 1.21 1.21      
Moller Plesset perturbation MP2 0.32 1.22 0.42 1.22 0.32 0.32     3.32
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.