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Comparison of experiment and theory for aFSF

Species with coordinate aFSF
Species Name
SF6 Sulfur Hexafluoride
SO2F2 Sulfuryl fluoride
F2SO Thionyl Fluoride
SF4 Sulfur tetrafluoride
SOF4 Sulfur tetrafluoride oxide
SF5Cl sulfur chloropentafluoride
SF2- sulfur difluoride anion
SF2 sulfur difluoride
SF2+ sulfur difluoride cation
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 aug-cc-pV(T+d)Z
hartree fock HF 10.731 2.532 0.832 2.432 0.832 0.732 0.426 0.632 0.632 0.732 0.621 0.732 0.832 0.632 0.61 0.832 0.631 0.631 0.95
density functional LSDA 9.432 1.932 1.232 2.332 0.832 0.832 0.532 0.632 0.632 0.632   0.711 0.632 0.532   0.632 0.611 0.710 0.95
SVWN   2.032     0.832 1.011 0.532 0.911 0.911 0.811   0.321 0.911 0.711   1.011 0.611 0.710 0.95
BLYP 9.531 1.532 1.332 1.632 1.232 0.932 0.732 0.932 0.932 0.732   0.711 0.832 0.632   0.420 0.35 0.810 1.05
B1B95 9.331 2.531 0.831 3.131 0.732 0.631 0.531 0.531 0.531 0.531   0.811 0.731 0.531   0.731 0.617 0.610 0.95
B3LYP 9.331 2.232 0.932 2.432 0.732 0.732 0.432 0.532 0.717 0.532   0.532 0.632 0.432   0.632 0.532 0.431 0.95
B3LYPultrafine   2.05     0.727 0.75 0.46 0.65       0.79 0.810 0.516   0.810 0.532 0.710 0.95
B3PW91 13.016 2.232 0.932 2.532 0.732 0.732 0.432 0.532 0.717 0.532   0.711 0.632 0.432   0.520 0.37 0.710 0.95
mPW1PW91 12.916 2.432 0.932 2.831 0.732 0.732 0.432 0.532 0.532 0.532   0.711 0.632 0.432   0.626 0.611 0.710 0.95
M06-2X 9.311 2.011 0.632 1.611 0.832 0.811 0.711 0.711 0.711 0.812   1.011 1.311 0.612   1.211 0.612 0.610 0.85
PBEPBE 13.216 1.732 1.717 2.517 0.832 0.832 0.532 0.832 0.832 0.632 0.320 0.711 0.732 0.532   0.911 0.527 0.710 0.95
PBEPBEultrafine   2.15     0.831 1.35 0.75 1.25       0.69 0.810 0.710   0.810 0.610 0.710 0.95
PBE1PBE 1.510 1.110 1.110 1.210 0.631 0.710 0.510 0.610 0.610 0.710   0.710 0.910 0.610   0.810 0.610 0.710 0.95
HSEh1PBE 1.911 2.432 1.211 1.511 0.732 0.811 0.432 0.711 0.711 0.711   0.711 1.011 0.432   1.011 0.611 0.610 0.95
TPSSh 3.45 1.89 1.49 1.39 0.732 0.89 0.532 0.79 0.65 0.732   0.79 0.99 0.532   0.99 0.69 0.79 1.04
wB97X-D 9.25 2.15 1.032 2.25 0.732 0.65 0.732 0.45 0.832 0.05   0.932 0.832 0.732   0.95 0.732 0.15  
B97D3   0.827     1.327       1.527               1.427    
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 aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 15.116 2.532 0.732 3.532 0.732 0.732 0.532 1.032 0.532 0.632   0.632 0.832 0.632   0.832 0.917 0.431 0.95
MP2=FULL 15.116 2.532 0.732 3.432 0.632 0.632 0.532 0.532 0.616 0.817   1.111 0.832 0.532   1.212 0.612 0.426 0.95
MP3         0.731   0.632         1.29 1.39 0.89       0.710 1.05
MP3=FULL   2.05 0.35 3.05 0.632 0.35 0.532 0.55 0.55 0.65   1.29 1.39 0.89   1.45   0.79 1.04
MP4 23.05 2.332     0.917       0.616 0.65   1.010 1.210 0.97   1.110 0.85 0.710 0.95
MP4=FULL   1.510     0.610       0.610       1.210 0.95   1.110 0.75 0.710 0.95
B2PLYP 2.69 1.69 1.09 1.19 0.631 0.69 0.59 0.69 0.69 0.911   0.89 1.09 0.531   1.09 0.611 0.79 1.04
B2PLYP=FULL 2.69 1.69 1.09 1.19 0.79 0.79 0.59 0.69 0.69 0.89   0.89 1.09 0.79   0.99 0.69 0.79 1.04
B2PLYP=FULLultrafine 3.25 1.55 1.05 1.45 0.911 0.55 0.35 0.45 0.45 0.25   0.85 1.15 0.25   1.15 0.25 0.15  
Configuration interaction CID 23.05 3.717 0.732 2.932 0.732     0.532 1.05 1.25               0.710 0.95
CISD 23.05 3.617 1.017 4.017 0.732     0.532 1.05 1.25               0.710 0.95
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 aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD 23.05 2.632 0.732 2.932 0.632 0.632 0.717 0.532 0.531 0.817   1.111 0.832 0.717   1.211 0.77 0.710 0.95
QCISD(T)         0.917     0.45       1.111 1.311 0.811   1.311 0.86 0.710 0.95
QCISD(T)=FULL         0.35   0.45           1.55 0.55       0.35  
Coupled Cluster CCD 23.05 2.932 0.732 3.532 0.432 0.732 0.817 0.532 0.716 0.816   1.211 0.832 0.717   1.311 0.86 0.710 0.95
CCSD         0.917         0.57   1.110 1.311 0.712   1.110 0.63 0.710 0.95
CCSD=FULL         0.612         0.67   1.110 1.210 0.712   1.110 0.77 0.710 0.95
CCSD(T)         0.732 0.35   0.45       1.111 1.312 0.712   1.07 0.87 0.710 1.05
CCSD(T)=FULL         0.711             1.111 1.57 0.711   1.211 0.41 0.710 1.04
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 aug-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 2.032 0.832 2.032 0.732 2.032 1.732
density functional B1B95 1.821 0.321        
B3LYP 1.432 0.532 1.732 0.532 1.632 1.632
wB97X-D 1.25 0.65 2.05 0.55 1.95 2.65
Moller Plesset perturbation MP2 1.932 0.732 2.332 0.632 2.132 2.132
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.