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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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 3.220 3.420 3.420 4.620 3.020 3.020 2.34 3.120 3.120 3.120 3.319 3.418 3.020 3.018 2.22 3.118 3.319 0.91 0.91 2.41
density functional LSDA 5.820 2.920 2.920 2.218 2.318 2.318 2.218 2.218 2.218 2.218     2.218 2.218   2.218        
SVWN   3.017     2.317   2.517         4.117                
BLYP 5.018 2.620 1.610 2.418 4.720 2.320 2.418 2.110 2.320 2.220     2.318 2.417   2.118        
B1B95 4.718 2.318 2.318 2.518 2.220 2.218 2.218 2.218 2.218 2.218     2.218 2.218   2.118 5.710 0.61 0.41  
B3LYP 4.720 2.420 2.420 2.620 2.320 2.320 2.420 2.320 2.54 2.320 2.217 2.818 2.420 2.419   2.55 4.718 0.31 0.11 0.91
B3LYPultrafine         2.119   1.13             0.88     2.720      
B3PW91 3.12 2.420 2.420 2.520 2.220 2.220 2.012 2.220 2.44 2.220     2.320 2.320   2.118 1.23      
mPW1PW91 3.02 2.420 2.72 2.520 2.220 2.220 2.320 2.220 2.220 2.220     2.220 2.05   2.019        
M06-2X     5.710   2.617         0.73       0.73     0.83      
PBEPBE 2.82 2.618 1.92 2.72 2.220 2.220 2.220 2.220 2.220 2.220 2.219   2.320 2.220   0.01 0.33     0.01
PBEPBEultrafine         2.319                              
PBE1PBE         2.317                              
HSEh1PBE   3.417     2.617   2.717             3.117            
TPSSh         4.520   4.720     4.420       4.620            
wB97X-D     4.720   4.520   4.620   4.620     4.620 4.620 4.620     4.620      
B97D3   4.520     4.520       4.520               4.620      
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 cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 5.04 2.620 2.620 2.220 4.420 2.220 2.120 4.420 2.320 1.516   2.618 2.320 4.718   1.25 5.710 0.21 0.21 0.91
MP2=FULL 1.22 1.95 2.02 2.52 4.420 1.712 1.612 2.220 2.64 1.35   0.41 1.35 5.311   0.31 0.23 0.21 0.21 0.91
MP3         2.118   4.420                          
MP3=FULL         4.420   4.719                          
MP4         0.63                              
B2PLYP         2.717         0.73       4.518     1.13      
B2PLYP=FULLultrafine         2.118                              
Configuration interaction CID   4.81     2.39                              
CISD   3.42     2.39 0.81                            
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 cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.91 1.612   4.11 1.87 0.62 1.84 0.33 0.68 0.53     0.42 0.43   0.71 0.53      
QCISD(T)         0.12                              
Coupled Cluster CCD 2.01 3.41   4.11 17.213   3.71           0.62         0.81 0.41  
CCSD         0.63         0.53       0.43     0.53      
CCSD=FULL         0.63         0.53       0.33     0.43      
CCSD(T)         0.12 0.12 0.21                     0.41    
CCSD(T)=FULL                                   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ 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 4.220 2.620 4.220 2.720 4.520 4.420
density functional B1B95 2.417 2.217        
B3LYP 2.420 2.120 2.520 2.220 2.520 2.520
Moller Plesset perturbation MP2 2.120 2.420 2.120 2.320 2.220 2.220
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.