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Comparison of experiment and theory for aSSS

18 10 24 13 42
Species with coordinate aSSS
Species Name
S8 Octasulfur
S3- Sulfur trimer anion
S3 Sulfur trimer
S3+ Sulfur trimer cation
HSSSH trisulfane
S4 Sulfur tetramer
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 aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 3.92 4.42 0.72 1.92 0.22 0.22 0.22 0.42 0.42 0.32 0.51 0.62 1.12 0.42   1.12 0.42   0.51 0.32 0.42 0.31 0.51 0.51 0.33
density functional LSDA 2.23 1.32 1.53 0.83 2.03 2.03 2.03 1.83 1.83 1.33   1.71 0.93 0.93   0.73 1.31   1.81 1.71 1.71        
BLYP 1.81 1.03 1.73 1.13 5.93 2.23 2.23 2.03 2.03 1.92 1.51 1.72 1.43 1.63   0.92 1.72   2.41 2.41 2.51     0.61 1.01
B1B95 2.52   0.63 0.93 1.13 1.13 1.13 1.03 1.03 0.73 0.91 0.62 0.33 0.53   0.33 0.62   0.91 0.92 0.92 0.21 0.81 0.11 0.41
B3LYP 2.62 2.43 0.93 0.83 1.33 1.33 1.43 1.23 1.12 1.13 1.02 0.83 0.53 0.83 0.81 0.43 4.03 0.71 1.31 1.13 1.32 0.31 0.91 0.01 0.51
B3LYPultrafine   2.42     1.33 1.42 1.42 1.22   0.81 1.11 0.92 0.62 0.83   0.52 1.33             0.01 0.51
B3PW91 2.41 2.53 0.93 0.83 1.43 1.43 1.43 1.33 1.32 1.12 1.11 0.92 0.53 0.83   0.12 0.51   1.31 1.41 1.41     0.11 0.51
mPW1PW91 2.62 2.72 0.73 0.93 1.23 1.23 1.23 1.13 1.13 0.92 1.01 0.82 0.33 0.63   0.22 0.72   1.01 1.21 1.21     0.11 0.41
M06-2X 3.41 4.41 0.53 1.81 0.12 0.11 0.11 0.21 0.31 0.21 0.21 0.61 1.01 0.41   1.11 0.41     0.11 0.11     0.71 0.21
PBEPBE 1.61 1.42 1.72 0.92 2.22 2.22 2.22 2.12 2.03 1.63 1.51 1.62 1.32 1.52   1.02 1.52   2.21 1.82 1.82 0.81 1.31 0.51 0.91
PBEPBEultrafine   1.32     2.13 2.22 2.22 2.12   1.21 1.51 1.62 1.22 1.42   1.02 1.52             0.51 0.91
PBE1PBE 2.51 0.71 0.82 1.12 1.23 1.32 1.32 1.22 1.12 0.92 0.91 0.82 0.42 0.62   0.22 0.72     1.21 1.21     0.11 0.41
HSEh1PBE 2.61 2.62 0.82 1.02 1.23 1.32 1.33 1.22 1.12 1.02 1.01 0.82 0.42 0.63   0.32 0.82     1.21 1.31     0.01 0.51
TPSSh   2.32 1.12 0.92 5.73 1.72 5.73 1.62 1.01 3.93 1.31 1.22 0.72 5.03 0.91 0.52 1.12 0.91           0.21 0.71
wB97X-D     3.53   3.93 0.01 3.93 0.21 3.93 0.11 0.51 4.82 3.93 3.63 0.01 0.81 3.63 0.11           0.71 0.11
B97D3   5.33 1.11 1.11 4.33 1.21 4.43 0.91 4.33 1.01 3.93 1.13 0.31 3.93 0.91 0.21 1.13 1.01           0.31 1.22
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 aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3.91 3.93 0.43 2.03 5.33 0.53 0.63 5.23 0.43 0.22 0.61 0.23 0.63 0.33 0.11 0.83 0.32 0.21 0.21 0.33 0.11 0.21 0.41 0.41 0.21
MP2=FULL 3.91 3.93 0.43 2.13 0.53 0.53 0.53 0.42 0.32 0.22 0.71 0.22 0.63 0.43 0.21 0.92 0.62 0.31 0.31 0.33 0.31 0.21 0.31 0.41 0.11
MP3         0.63   5.03       0.01 1.12 1.22 0.52                   1.31 0.71
MP3=FULL     0.81   5.03 1.01 4.93 1.21 1.21 0.41 0.11 1.12 1.22 0.62   1.41 0.61             1.31 0.71
MP4   3.23     0.43       0.22   0.71 0.22 0.52 0.22   0.82 0.22   0.31         0.31 0.01
MP4=FULL   3.22     0.52       0.32   0.71   0.62 0.22   0.92 0.32             0.31 0.01
B2PLYP 3.21 2.42 0.82 0.82 1.13 1.12 1.12 0.92 0.82 0.82 1.01 0.52 0.22 4.93   0.12 0.52     0.81 0.91     0.01 0.41
B2PLYP=FULL 3.21 2.42 0.82 0.82 1.12 1.12 1.12 0.92 0.92 0.82 1.01 0.52 0.22 0.52   0.02 0.52             0.01 0.41
B2PLYP=FULLultrafine     0.81   1.21 0.91 0.91     0.71 1.01   0.21 0.31   0.11 0.41             0.01 0.41
Configuration interaction CID   4.12 0.42 1.91 0.12     0.11                               0.71 0.11
CISD   4.02 0.32 1.81 0.13     0.11                               0.61 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 aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   3.62 0.33 1.53 0.13 0.13 0.13 0.23 0.32 0.22 0.61 0.62 0.92 0.32   1.02 0.42   0.61 0.22 0.21     0.71 0.21
QCISD(T)         0.33 0.31 0.21 0.51     0.41 0.62 0.82 0.32   0.92 0.42   0.41 0.01 0.11     0.71 0.31
QCISD(T)=FULL         0.32   0.32       0.41   0.82 0.32 0.01 1.02 0.42 0.11           0.71 0.31
QCISD(TQ)         0.61   0.71       0.21   1.21 0.51   1.11                  
QCISD(TQ)=FULL         0.61               1.21     1.21                  
Coupled Cluster CCD   4.22 0.53 1.92 0.33 0.33 0.33 0.43 0.52 0.41 0.31 0.71 1.12 0.61   1.22 0.61   0.71 0.31 0.32 0.91 0.11 1.01 0.41
CCSD   4.71     0.22 0.31 0.31 0.51 0.51 0.22 0.51 0.62 1.02 0.51 0.01 1.02 0.42 0.01 0.61 0.21 0.31     0.81 0.31
CCSD=FULL         0.22         0.22 0.61 0.62 0.92 0.51 0.01 1.22 0.61 0.11           0.81 0.31
CCSD(T)   5.41     0.33 0.41 0.41 0.71 0.71 0.11 0.31 0.72 0.92 0.42 0.11 1.02 0.42 0.11 0.41 0.02 0.12 0.81 0.01 0.91 0.41
CCSD(T)=FULL         0.32           0.41 0.72 0.92 0.42 0.01 1.12 0.52 0.01 0.51 0.12 0.22 0.81 0.11 0.81 0.51
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 aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.32 0.62 1.42 0.62 2.02 3.12     4.12
density functional BLYP                 1.21
B1B95 1.02 0.62             0.71
B3LYP 0.93 1.03 0.93 1.03 1.33 1.33     3.93
B3LYPultrafine                 0.81
B3PW91                 0.71
mPW1PW91                 0.71
PBEPBE                 4.03
PBEPBEultrafine                 1.11
PBE1PBE                 0.71
HSEh1PBE                 0.71
TPSSh                 1.01
wB97X-D   0.31   0.21 3.81       0.21
B97D3                 1.01
Moller Plesset perturbation MP2 1.73 0.13 1.83 0.23 2.13 2.83     3.33
MP2=FULL                 0.31
MP3                 0.31
MP3=FULL                 0.21
MP4=FULL                 0.31
B2PLYP                 0.71
B2PLYP=FULL                 0.71
B2PLYP=FULLultrafine                 0.71
Quadratic configuration interaction QCISD                 0.31
QCISD(T)                 0.11
QCISD(T)=FULL                 0.11
QCISD(TQ)                 0.21
Coupled Cluster CCD                 0.01
CCSD                 0.11
CCSD=FULL                 0.11
CCSD(T)                 0.11
CCSD(T)=FULL                 0.01
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.