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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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 1.911 2.211 0.911 2.511 1.111 1.111 1.21 1.111 1.211 1.111 1.211 8.211 1.211 1.211 1.12 1.311 1.211 0.94 1.21
density functional LSDA 3.711 3.111 1.611 2.211 1.011 1.011 0.911 1.011 1.011 0.911     1.011 0.811   0.911      
SVWN   8.811     8.311   8.311         8.311              
BLYP 3.111 3.111 1.510 2.411 8.411 1.211 1.111 1.210 1.211 1.011     1.211 1.110   1.111      
B1B95 3.310 2.810 1.310 2.110 0.810 0.810 0.711 0.810 0.810 0.710     0.810 0.710   0.810 2.48    
B3LYP 3.111 2.611 1.211 2.211 1.011 1.011 0.911 1.011   0.911 0.911 8.211 1.011 0.911   1.26 8.411 0.64 0.31
B3LYPultrafine         1.010   1.18             1.010     0.911    
B3PW91   2.511 1.111 2.011 20.911 20.911 0.810 0.910   0.811     0.811 0.810   0.911 0.44    
mPW1PW91   2.411 1.62 2.011 0.810 0.811 0.810 0.810 0.811 0.711     0.811 0.96   0.811      
M06-2X     9.39   8.211         0.64       0.54     0.44    
PBEPBE   2.911     1.011 1.011 0.911 1.011 0.911 0.811 0.811   1.010 0.811     0.65   0.31
PBEPBEultrafine         1.011                            
PBE1PBE         8.211                            
HSEh1PBE   8.811     8.311   8.411             8.411          
TPSSh         8.611   8.711     8.411       8.711          
wB97X-D     8.511   8.611   8.611   8.611     8.611 8.611 8.611     8.611    
B97D3   8.811     8.611       8.611               8.611    
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 Sadlej_pVTZ
Moller Plesset perturbation MP2   2.811 1.211 2.311 8.411 0.811 0.811 8.511 0.811 1.08   8.311 1.011 2.210   1.27 2.58 0.64 1.71
MP2=FULL   2.97 1.42 2.92 2.011 0.810 0.810 0.811   1.34     1.27 2.58     1.14 0.74 1.81
MP3         0.811   8.611                        
MP3=FULL         8.611   8.611                        
MP4         0.53                            
B2PLYP         8.211         0.54       8.611     0.34    
B2PLYP=FULLultrafine         0.910                            
Configuration interaction CID   2.92 1.42 2.62 0.810 2.01   0.21                      
CISD   2.43 1.42 2.72 0.710 0.11   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-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD   2.99 1.42 3.91 0.87 1.23 1.14 0.87 0.68 0.74     1.33 0.64     0.44    
QCISD(T)         0.32                            
Coupled Cluster CCD   4.01 2.01 3.91 2.29 2.11 2.01 2.01         1.23            
CCSD         0.34         0.64       0.64     0.24    
CCSD=FULL         0.34         0.94       0.74     0.64    
CCSD(T)         0.32 0.42                          
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 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 2.411 0.911 2.511 1.111 2.411 2.411
density functional B1B95 1.811 0.611        
B3LYP 2.011 0.711 2.211 0.911 1.911 1.811
Moller Plesset perturbation MP2 2.011 0.610 2.411 0.811 2.011 2.011
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.