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Comparison of experiment and theory for aCCS

Species with coordinate aCCS
Species Name
CH3CH2SH ethanethiol
CH3CHSHCH3 2-Propanethiol
C3H7SH 1-Propanethiol
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C3H6S Thietane
C2H4S Thiirane
CH2SHCH2SH 1,2-Ethanedithiol
C5H6S Thiophene, 3-methyl-
CH3SCH2CH3 Ethane, (methylthio)-
C5H10S 2H-Thiopyran, tetrahydro-
C4H6S Thiophene, 2,5-dihydro-
CH3CHS Thioacetaldehyde
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 cc-pV(T+d)Z
hartree fock HF 1.422 1.722 1.222 1.522 1.222 1.222 0.92 1.222 1.222 1.122 1.122 14.322 14.322 1.122 1.122 0.84 1.122 1.122 0.68
density functional LSDA 1.512 2.513 1.913 2.212 1.813 1.813 1.813 1.813 1.813 1.913       1.813 1.813   0.511 0.11  
BLYP 1.422 1.822 1.419 1.522 14.322 1.322 1.322 1.320 1.222 1.222   0.81   1.222 1.320   1.222 0.91  
B1B95 1.421 1.01 1.421 1.521 1.321 1.321 1.222 1.321 1.221 1.321   0.31   1.221 1.321   1.221 0.311  
B3LYP 1.422 1.722 1.321 1.522 1.222 1.222 1.222 1.222 0.71 1.222 1.222 14.422 14.322 1.222 1.222   1.514 14.322 0.68
B3LYPultrafine   1.41     1.321 0.71 0.611 0.71       0.71   0.81 1.318   0.61 1.222  
B3PW91 0.81 1.821 1.422 1.522 19.722 19.722 1.320 1.320 0.61 1.222   0.61   1.222 1.320   1.222 0.55  
mPW1PW91 0.71 1.822 0.75 1.522 1.320 1.320 1.320 1.320 1.222 1.222   0.51   1.222 1.514   1.222 0.51  
M06-2X 0.21 2.11 14.522 0.81 14.522 0.11 0.11 0.11 0.21 0.45   0.21   0.11 0.45   0.11 0.45  
PBEPBE 0.71 1.922 0.51 0.21 1.322 1.322 1.322 1.322 1.322 1.322 1.322 0.61 14.322 1.319 1.322   0.51 1.712  
PBEPBEultrafine   1.71     1.322 0.61 0.71 0.61       0.61   0.81 0.61   0.51 0.61  
PBE1PBE 0.61   0.51 0.31 14.422 0.51 0.51 0.51 0.51 0.51   0.51   0.71 0.51   0.41 0.51  
HSEh1PBE 0.61 14.722 0.51 0.31 14.422 0.51 14.422 0.51 0.51 0.51   0.51   0.61 14.422   0.41 0.51  
TPSSh   1.91 0.71 0.41 14.322 0.41 14.322 0.41   14.322   0.41   0.51 14.422   0.31 0.41  
wB97X-D     14.422   14.322   14.322   14.322     14.322   14.322 14.322     14.322  
B97D3   14.422     14.322   14.322   14.422   14.322       14.322     14.422  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.61 1.622 1.322 1.422 14.422 1.222 1.422 14.422 1.222 0.414   14.622 14.522 1.222 1.420   1.516 0.411 0.28
MP2=FULL 0.71 1.916 0.75 0.55 1.322 1.320 1.320 1.322 0.31 0.45   0.11   1.416 0.411   0.31 0.45 0.28
MP3         1.222   14.322         0.11   0.21 0.01        
MP3=FULL         14.422   14.721         0.11   0.21 0.01        
MP4   1.41     0.46       0.31     0.21   0.11 0.11   0.31    
MP4=FULL   1.41     0.21       0.31         0.11     0.41    
B2PLYP 0.61 1.41 0.41 0.21 14.422 0.51 0.41 0.41 0.31 0.55   0.31   0.51 14.422   0.31 0.55  
B2PLYP=FULL 0.61 1.41 0.41 0.21 0.41 0.51 0.41 0.41 0.31 0.41   0.31   0.51 0.31   0.21 0.31  
B2PLYP=FULLultrafine         1.421                            
Configuration interaction CID   1.05 0.65 0.45 1.220 0.82   0.13                      
CISD   1.05 0.65 0.45 1.220 0.91   0.13                      
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.819 0.65 0.43 1.416 0.65 0.68 1.416 0.512 0.45   0.01   0.66 0.45   0.11 0.45  
QCISD(T)         0.44             0.21   0.11     0.31    
QCISD(T)=FULL         0.21   0.11             0.11     0.41    
Coupled Cluster CCD   0.83 0.73 0.53 1.318 0.83 0.83 0.83 0.11 0.11   0.01   0.66 0.01   0.01 0.11  
CCSD         0.65         0.45   0.01   0.21 0.45   0.01 0.45  
CCSD=FULL         0.65         0.45   0.01   0.21 0.45   0.21 0.55  
CCSD(T)         0.44 0.12           0.21   0.11     0.31    
CCSD(T)=FULL         0.21             0.21   0.11     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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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         1.522 1.222 1.522 1.222 1.422 1.422
density functional B1B95         1.622 1.422        
B3LYP         1.622 1.322 1.522 1.322 1.522 1.522
Moller Plesset perturbation MP2         1.522 1.322 1.522 1.322 1.422 1.422
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.