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Comparison of experiment and theory for aCSC

Species with coordinate aCSC
Species Name
CH3SOCH3 Dimethyl sulfoxide
C2H6O2S Dimethyl sulfone
CH3SCH3 Dimethyl sulfide
C4H8S Thiophene, tetrahydro-
C4H4S Thiophene
C3H6S Thietane
C3H6S3 1,3,5-Trithiane
C2H4S Thiirane
C5H6S Thiophene, 3-methyl-
CH3SCH2CH3 Ethane, (methylthio)-
C5H10S 2H-Thiopyran, tetrahydro-
C4H6S Thiophene, 2,5-dihydro-
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 Sadlej_pVTZ
hartree fock HF 1.814 2.014 0.914 2.214 1.014 1.014 0.74 1.014 1.114 1.014 1.211 7.214 7.614 1.114 1.114 1.12 1.214 1.114 0.94 1.21
density functional LSDA 2.15 2.85 1.25 2.55 1.58 1.58 1.58 1.88 1.78 1.48       1.78 1.48   1.58 1.93    
BLYP 3.114 2.914 1.513 2.314 7.414 1.114 1.114 1.213 1.214 1.014   1.23   1.214 1.113   1.114 0.73    
B1B95 3.313   1.613 2.113 1.013 1.013 0.914 1.213 1.113 0.813   1.93   1.013 0.913   0.913 2.211    
B3LYP 3.014 2.514 1.214 2.014 0.914 0.914 0.914 1.014 0.93 0.814 0.911 7.314 7.614 0.914 0.914   1.09 7.414 0.64 0.31
B3LYPultrafine   2.03     0.913 0.73 1.011 0.93       1.03   0.93 0.913   0.63 0.814    
B3PW91 2.83 2.414 1.314 1.914 18.614 18.614 0.813 0.913 1.03 0.714   1.13   0.914 0.813   0.814 0.57    
mPW1PW91 2.83 2.414 1.65 1.914 0.913 0.814 0.813 0.913 0.914 0.714   1.13   0.814 0.89   0.814 0.63    
M06-2X 3.13 2.53 7.414 1.83 7.314 1.53 1.43 1.63 1.63 0.97   1.73   1.43 0.97   1.23 0.97    
PBEPBE 3.43 2.914 2.13 2.13 1.114 1.014 1.014 1.114 1.114 0.914 0.811 1.63 7.614 1.113 0.914   1.33 0.88   0.31
PBEPBEultrafine   2.93     1.114 1.33 1.33 1.63       1.63   1.53 1.13   1.23 1.13    
PBE1PBE 2.93   1.83 1.63 7.314 1.03 1.03 1.23 1.13 0.73   1.23   1.03 0.73   0.83 0.73    
HSEh1PBE 2.93 7.914 1.73 1.63 7.414 1.03 7.514 1.23 1.13 0.73   1.23   1.03 7.514   0.83 0.73    
TPSSh 3.23 2.93 2.13 1.93 7.714 1.23 7.714 1.43 1.33 7.414   1.43   1.23 7.714   1.03 0.93    
wB97X-D 2.83 2.13 7.614 1.53 7.614 1.03 7.614 1.23 7.614 0.73   7.714   7.614 7.614   0.83 7.614    
B97D3 3.53 7.914 2.13 2.33 7.614 1.53 7.714 1.63 7.714 1.33 7.614 1.73   1.63 7.614   1.43 7.314    
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 2.63 2.714 1.314 2.214 7.514 1.114 1.114 7.614 1.314 1.211   7.414 7.614 1.314 2.113   1.410 2.311 0.64 1.71
MP2=FULL 2.63 2.710 1.55 2.35 2.014 1.213 1.113 1.214 2.43 1.57   2.53   1.510 2.411   2.03 1.57 0.74 1.81
MP3         0.914   7.714         1.93   1.53 1.03          
MP3=FULL   2.23 1.43 1.73 7.714 1.43 7.714 1.53 1.83 1.13   1.93   1.53 1.33   1.33      
MP4   2.43     1.26       2.33     2.53   2.13     1.93      
MP4=FULL         1.63                 2.13 1.93   2.03      
B2PLYP 2.73 2.13 1.53 1.53 7.314 1.13 1.13 1.33 1.43 0.77   1.53   1.33 7.714   1.13 0.67    
B2PLYP=FULL 2.73 2.23 1.53 1.53 1.13 1.13 1.13 1.33 1.43 0.93   1.53   1.33 1.03   1.13 0.93    
B2PLYP=FULLultrafine 2.73 2.13 1.53 1.53 1.013 1.13 1.13 1.33 1.43 0.93   1.53   1.33 1.03   1.13 0.93    
Configuration interaction CID   2.25 1.15 1.85 0.713 2.01   0.74                        
CISD   2.06 1.25 1.95 0.713 0.11   0.74                        
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD   2.812 1.55 2.54 0.87 1.46 1.27 1.110 1.111 0.97   2.03   1.56 0.97   1.43 0.44    
QCISD(T)         1.25     1.93       2.43   2.03     1.83      
QCISD(T)=FULL         1.63                 2.03            
Coupled Cluster CCD   2.74 1.64 2.44 2.012 1.64 1.54 1.64 1.83 1.03   1.93   1.46     1.33      
CCSD         0.97         0.87   2.03   1.63 0.97   1.43 0.24    
CCSD=FULL         0.97         1.07   2.03   1.63 0.74     0.64    
CCSD(T)         1.25 1.45   1.93 2.23     2.43   1.93            
CCSD(T)=FULL         1.63             2.43   2.03            
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 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       1.21 2.214 0.814 2.214 1.014 2.214 2.214
density functional B1B95         1.811 0.611        
B3LYP       0.31 1.914 0.814 2.014 0.914 1.914 1.814
PBEPBE       0.31            
wB97X-D         1.73 1.33 1.93 1.43 1.73 1.53
Moller Plesset perturbation MP2       1.71 2.114 1.013 2.614 1.214 2.114 2.214
MP2=FULL       1.81            
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.