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Comparison of experiment and theory for aCNO

Species with coordinate aCNO
Species Name
CH2NOH formaldoxime
C6H5NO2 Nitrobenzene
CH3CHNOH Acetaldoxime
C3H3NO Isoxazole
C4H5NO Isoxazole, 5-methyl-
C4H5NO 3-Methylisoxazole
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
hartree fock HF 0.87 0.57 0.57 0.97 1.27 1.27 2.01 1.47 1.47 1.75 1.46 1.57 1.37 1.56 2.41 1.65 1.57 2.41
density functional LSDA 1.17 1.17 1.17 0.87 0.87 0.87 0.97 1.07 1.17 1.07   2.01 0.97 1.17   1.07 1.91  
SVWN   1.97     0.87 1.41 1.67 1.81 1.91 1.81   1.66 1.51 1.91   1.51 1.91  
BLYP 1.67 1.95 1.93 1.65 1.37 0.65 0.64 0.83 0.67 0.67   0.91 0.57 0.77   0.67 0.91  
B1B95 0.87 1.27 1.27 0.87 0.77 0.77 0.87 0.87 0.87 0.97   1.51 0.77 0.97   0.87 1.35  
B3LYP 1.07 1.27 1.45 1.05 0.67 0.75 0.85 0.95 1.41 0.87 0.86 1.47 0.67 0.97 1.61 58.52 0.97 1.61
B3LYPultrafine   1.11     0.67 1.01 0.82 1.31       1.41 1.01 1.05   1.21 1.57  
B3PW91 0.73 1.35 1.35 0.95 0.95 0.95 0.95 1.15 1.61 1.07   1.71 0.95 1.25   0.87 2.42  
mPW1PW91 0.73 1.25 0.81 0.87 0.95 0.95 1.05 1.15 1.07 1.07   1.71 1.05 1.82   0.97 1.81  
M06-2X 1.31 1.31 1.52 0.11 1.47 0.81 1.01 1.01 1.11 1.62   1.21 0.81 1.82   0.91 1.92  
PBEPBE 1.23 1.57 1.31 0.31 0.67 0.67 0.67 0.77 0.77 0.77 0.76 1.31 0.75 0.77   1.01 1.32  
PBEPBEultrafine   1.31     0.67 0.91 1.01 1.11       1.31 0.91 1.21   1.01 1.31  
PBE1PBE 1.21 0.91 0.91 0.31 0.87 1.31 1.41 1.61 1.71 1.71   1.71 1.41 1.81   1.51 1.81  
HSEh1PBE 1.21 1.77 0.81 0.31 1.57 1.31 1.57 1.61 1.71 1.81   1.71 1.41 1.57   1.51 1.81  
TPSSh   1.51 1.51 0.41 1.07 0.71 1.27 0.91   1.06   1.11 0.71 1.27   0.81 1.21  
wB97X-D 1.21 0.71 1.27 0.41 1.07 1.21 1.17 1.51 1.17 1.61   1.37 1.17 1.27 1.81 1.31 1.37 1.81
B97D3   1.56     1.26       1.46               1.65  
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
Moller Plesset perturbation MP2 1.43 1.85 1.85 1.25 0.67 0.45 0.77 0.87 0.57 0.84   1.37 0.55 0.85 0.31 0.22 0.85 0.31
MP2=FULL 2.51 2.22 1.33 1.51 0.75 0.23 0.13 0.74 0.51 0.92   0.31 0.22 0.85 0.51 0.21 1.22 0.51
MP3         0.57   0.87         0.51 0.41 0.71        
MP3=FULL   1.61 1.61 0.51 0.87 0.11 1.07 0.81 0.81 0.91   0.61 0.41 1.01   0.31 1.01  
MP4   2.32 2.31   0.32       0.31     0.01 0.11 0.11   0.51 0.01  
MP4=FULL   2.31     0.31       0.41       0.01 0.41   0.41 0.31  
B2PLYP 1.81 1.61 1.61 0.61 1.57 0.51 0.61 0.91 0.91 1.62   0.91 0.61 1.07   0.61 1.92  
B2PLYP=FULL 1.81 1.61 1.61 0.61 0.51 0.51 0.61 0.91 1.01 1.01   0.91 0.61 1.01   0.61 1.01  
B2PLYP=FULLultrafine 1.81 1.61 1.61 0.61 0.67 0.51 0.61 0.91 1.01 1.01   0.91 0.61 1.01   0.61 1.01  
Configuration interaction CID   1.31 1.31 0.11 0.52     1.31                    
CISD   1.31 1.31 0.21 0.52     1.21                    
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
Quadratic configuration interaction QCISD   1.93 2.12 1.12 1.02 0.24 0.12 0.62 0.42 1.02   0.31 0.22 1.12   0.11 1.22  
QCISD(T)         0.51     0.21       0.11 0.21 0.11   0.51 0.01  
QCISD(T)=FULL         0.41   0.41           0.11 0.41   0.41 0.31  
Coupled Cluster CCD   1.92 1.92 0.72 0.75 0.22 0.22 0.82 0.61 0.61   0.41 0.42 0.61   0.11 0.61  
CCSD         1.02         1.02   0.31 0.11 1.12   0.01 1.22  
CCSD=FULL         1.02         1.02   0.41 0.11 1.12   0.01 1.32  
CCSD(T)         0.51 0.51   0.21       0.11 0.21 0.11   0.51 0.11  
CCSD(T)=FULL         0.41             0.01 0.11 0.41   0.41 0.41  
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

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 1.07 1.17 1.07 1.27 1.17 1.17
density functional B1B95 0.66 0.66        
B3LYP 0.85 0.45 0.95 0.55 0.75 0.75
wB97X-D 0.51 0.91 0.51 1.11 0.81 0.81
Moller Plesset perturbation MP2 1.15 0.65 1.25 0.55 1.15 1.15
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.