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Comparison of experiment and theory for aCOC

Species with coordinate aCOC
Species Name
C4H10O Ethoxy ethane
C2H4O Ethylene oxide
C6H5OCH3 Anisole
CH3OCHO methyl formate
C4H2O3 Maleic Anhydride
C3H8O2 Methane, dimethoxy-
C4H4O Furan
C4H4O+ Furan cation
C4H10O2 Ethane, 1,2-dimethoxy-
C5H8O 2H-Pyran, 3,4-dihydro-
C3H6O3 1,3,5-Trioxane
CH3OCH3 Dimethyl ether
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
C4H8O2 Ethyl acetate
C5H10O 2H-Pyran, tetrahydro-
C3H3NO Oxazole
C3H6O Oxetane
C4H8O2 1,3-Dioxane
CH3OC2H5 Ethane, methoxy-
C4H10O Methyl propyl ether
C4H10O Propane, 2-methoxy-
C5H12O Butane, 1-methoxy-
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 3.123 3.323 3.323 4.523 2.923 2.923 2.36 2.923 2.923 2.923 3.318 3.221 4.923 2.923 2.921 2.24 2.921 3.122 2.12 0.91 0.91 2.41
density functional LSDA 7.45 3.76 4.05 3.25 3.36 3.36 3.26 3.26 3.26 3.36   0.22   3.36 3.26   3.26 0.32        
BLYP 4.921 2.523 1.613 2.221 4.423 2.123 2.221 1.813 2.123 2.123   0.72   2.121 2.320   2.217          
B1B95 4.621 2.221 2.221 2.321 2.023 2.021 2.121 2.021 2.021 2.121   0.42   2.021 2.021   2.021 4.814   0.61 0.41  
B3LYP 4.623 2.323 2.323 2.423 2.123 2.123 2.223 2.223 1.88 2.223 2.316 2.621 4.523 2.223 2.222 0.42 1.99 4.322 0.52 0.31 0.11 0.91
B3LYPultrafine   1.22     2.022 0.82 1.15 0.92       1.02   0.82 0.910   0.92 2.523        
B3PW91 3.86 2.323 2.323 2.323 2.123 2.123 1.815 2.123 1.88 2.123   0.62   2.123 2.123   2.217 1.14        
mPW1PW91 3.76 2.323 1.96 2.423 2.123 2.123 2.123 2.123 2.123 2.123   0.62   2.123 1.59   2.020 0.62        
M06-2X 3.32 1.62 2.223 2.12 2.420 0.42 0.62 0.42 0.42 0.55   0.52   0.32 0.75   0.42 0.75        
PBEPBE 4.26 2.521 2.06 1.76 2.123 2.123 2.023 2.123 2.123 2.123 2.318 0.22 4.223 2.223 2.123   0.13 0.35       0.01
PBEPBEultrafine   1.22     2.220 0.22 0.42 0.32       0.22   0.32 0.32   0.12 0.32        
PBE1PBE 3.42 1.22 1.22 1.72 2.120 0.42 0.72 0.52 0.52 0.42   0.52   0.52 0.52   0.52 0.52        
HSEh1PBE 3.42 3.219 1.22 1.72 2.420 0.42 2.520 0.52 0.52 0.52   0.52   0.52 2.919   0.52 0.62        
TPSSh   1.22 1.22 1.32 4.223 0.32 4.323 0.32   4.321   0.32   0.32 4.323   0.32 0.32        
wB97X-D     4.423   4.223   4.423   4.323     4.323   4.423 4.323     4.323        
B97D3   4.523     4.223   4.423   4.323   4.323       4.323     2.023        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 4.58 2.523 2.523 2.123 16.022 2.123 2.021 16.022 2.223 1.519   2.421 4.223 2.223 4.321   1.19 20.613   0.21 0.21 0.91
MP2=FULL 3.36 1.79 1.76 1.76 4.223 1.615 1.515 2.123 2.08 1.28   0.43   1.29 4.615   0.85 0.24   0.21 0.21 0.91
MP3         1.921   4.123         0.12   0.12 0.12              
MP3=FULL         4.123   4.322         0.12   0.12 0.12              
MP4   1.02     0.55       0.52     0.52   0.42 0.52   0.52 0.11        
MP4=FULL   1.02     0.21       0.52         0.42 0.52   0.52 0.01        
B2PLYP 3.32 1.12 1.12 1.72 2.520 0.42 0.62 0.42 0.42 0.55   0.42   0.32 4.122   0.32 0.95        
B2PLYP=FULL 3.32 1.12 1.12 1.72 0.42 0.42 0.62 0.42 0.42 0.42   0.42   0.42 0.42   0.32 0.52        
B2PLYP=FULLultrafine         2.217                                  
Configuration interaction CID   2.45 1.24 2.14 2.012     0.64                            
CISD   2.26 1.14 2.14 2.012 0.81   0.64                            
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.91 1.515 1.24 2.15 1.610 0.56 1.38 0.47 0.510 0.55   0.22   0.56 0.45   0.43 0.55        
QCISD(T)         0.14             0.42   0.42 0.42   0.61          
QCISD(T)=FULL         0.11   0.01             0.41 0.51   0.61          
Coupled Cluster CCD 2.01 1.85 1.14 2.25 15.516 0.34 1.75 0.34 0.12 0.22   0.02   0.46 0.12   0.22 0.01   0.81 0.41  
CCSD         0.57         0.54   0.12   0.32 0.35   0.21 1.04        
CCSD=FULL         0.85         0.74   0.12   0.32 0.75   0.12 0.85        
CCSD(T)         0.14 0.12 0.21         0.42   0.32 0.42   0.61     0.41    
CCSD(T)=FULL         0.12             0.42   0.32 0.32   0.61     0.41 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       2.41 4.123 2.523 4.123 2.623 4.323 4.323
density functional B1B95         2.416 2.316        
B3LYP       0.91 2.223 2.023 2.323 2.023 2.423 2.423
PBEPBE       0.01            
Moller Plesset perturbation MP2       0.91 2.023 2.323 2.023 2.223 2.123 2.123
MP2=FULL       0.91            
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.