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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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1.523 1.623 1.223 1.423 1.223 1.223 0.92 1.223 1.223 1.123 1.122 14.023 1.123 1.123 0.84 1.123 1.123 0.68
density functional LSDA 1.423 2.023 1.523 1.623 1.423 1.423 1.423 1.423 1.323 1.423   0.01 1.323 1.423   0.421 0.11  
SVWN   14.523     14.223 0.01 14.323 0.01 0.11 0.11   14.622 0.21 0.11   0.11 0.11  
BLYP 1.423 1.823 1.420 1.523 14.322 1.223 1.223 1.321 1.223 1.223   0.81 1.223 1.321   1.222 0.91  
B1B95 1.522 1.822 1.422 1.522 1.222 1.222 1.223 1.222 1.222 1.222   0.31 1.222 1.222   1.222 0.311  
B3LYP 1.423 1.723 1.322 1.523 1.223 1.223 1.223 1.223 0.71 1.223 1.222 14.123 1.223 1.223   1.515 14.023 0.68
B3LYPultrafine   1.41     1.222 0.71 0.612 0.71       0.71 0.81 1.319   0.61 1.223  
B3PW91 0.81 1.822 1.323 1.523 19.323 19.323 1.321 1.321 0.61 1.223   0.61 1.223 1.221   1.222 0.55  
mPW1PW91 0.71 1.823 0.75 1.423 1.321 1.321 1.321 1.321 1.223 1.223   0.51 1.223 1.515   1.223 0.51  
M06-2X 0.21 2.11 16.916 0.81 14.223 0.11 0.11 0.11 0.21 0.45   0.21 0.11 0.45   0.11 0.45  
PBEPBE 0.71 1.823 0.51 0.21 1.323 1.323 1.323 1.323 1.223 1.223 1.322 0.61 1.320 1.223   0.51 1.613  
PBEPBEultrafine   1.71     1.323 0.61 0.71 0.61       0.61 0.81 0.61   0.51 0.61  
PBE1PBE 0.61 0.51 0.51 0.31 14.123 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 14.123 0.51 14.123 0.51 0.51 0.51   0.51 0.61 14.422   0.41 0.51  
TPSSh   1.91 0.71 0.41 14.023 0.41 14.023 0.41   14.322   0.41 0.51 14.023   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       14.422               14.322  
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-pV(T+d)Z
Moller Plesset perturbation MP2 0.61 1.623 1.323 1.423 14.422 1.223 1.423 14.422 1.223 0.414   14.323 1.223 1.421   1.517 0.411 0.28
MP2=FULL 0.71 1.917 0.75 0.55 1.223 1.221 1.221 1.223 0.31 0.45   0.11 1.417 0.412   0.31 0.45 0.28
MP3         1.223   14.023         0.11 0.21 0.01        
MP3=FULL         14.023   14.322         0.11 0.21 0.01        
MP4   1.41     0.47       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 1.221 0.82   0.13                    
CISD   1.05 0.65 0.45 1.221     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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.720 0.65 0.43 1.416 0.65 0.69 1.317 0.513 0.45   0.01 0.67 0.45   0.11 0.45  
QCISD(T)         0.45             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 0.67 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)         0.45 0.43           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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.523 1.223 1.423 1.223 1.423 1.423
density functional B1B95 1.622 1.422        
B3LYP 1.623 1.323 1.523 1.223 1.523 1.523
Moller Plesset perturbation MP2 1.523 1.323 1.523 1.323 1.423 1.423
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.