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Comparison of experiment and theory for aCCF

Species with coordinate aCCF
Species Name
CH2CHF Ethene, fluoro-
CH2CHF+ fluoroethene cation
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
CF3COOH trifluoroacetic acid
C2F6 hexafluoroethane
C3F8 perfluoropropane
CF2CCl2 difluorodichloroethylene
C2F4 Tetrafluoroethylene
C2F4+ Tetrafluoroethylene cation
C2H5F fluoroethane
CF3CN Acetonitrile, trifluoro-
CF3CN+ Acetonitrile, trifluoro- cation
C2HF3 Trifluoroethylene
C2HF3+ Trifluoroethylene cation
C6F6 hexafluorobenzene
CH3CF3 Ethane, 1,1,1-trifluoro-
F2CCCF2 tetrafluoroallene
CH3COF Acetyl fluoride
C2H4F2 1,2-difluoroethane
C4F6 perfluorobutadiene
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
C2H2ClF 1-chloro-1-fluoroethylene
HCCF Fluoroacetylene
HCCF+ fluoroacetylene 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.160 0.860 0.760 0.860 0.760 0.760 0.837 0.860 0.760 0.856 0.635 0.762 1.461 0.760 0.862 0.75 0.759 0.858
density functional LSDA 2.312 1.614 1.912 1.012 0.923 1.017 1.117 1.117 1.117 1.117 1.01 2.23   1.017 1.117   1.214 1.85
BLYP 1.260 1.262 1.155 0.862 1.462 0.762 0.962 0.955 0.960 0.856 0.55 1.512 0.24 0.862 0.962   0.528 0.47
B1B95 1.260 0.959 0.962 0.760 0.762 0.762 0.862 0.862 0.860 0.749 0.65 1.212 0.44 0.762 0.862   0.752 1.230
B3LYP 1.260 1.162 0.962 0.760 0.762 0.762 0.862 0.859 0.939 0.858 0.526 0.862 1.461 0.762 0.862 0.22 0.849 1.261
B3LYPultrafine   1.87     0.749 0.67 0.512 0.67     0.55 0.57 0.34 0.710 0.529   0.57 0.755
B3PW91 1.533 1.250 1.150 0.848 0.850 0.850 0.943 0.950 1.127 1.044 0.65 1.312 0.44 0.950 0.950   0.528 0.813
mPW1PW91 1.245 1.162 0.947 0.760 0.756 0.762 0.862 0.862 0.860 0.856 0.65 1.212 0.44 0.862 0.952   0.930 1.49
M06-2X 1.412 1.312 0.759 1.212 1.160 1.012 1.112 1.012 1.012 1.214 0.65 1.112 0.44 1.012 1.118   1.29 1.115
PBEPBE 1.345 1.262 1.144 0.841 0.762 0.762 0.862 0.962 0.860 0.856 0.521 1.412 1.461 0.860 0.862   1.011 1.315
PBEPBEultrafine   1.97     0.635 0.77 0.47 0.67     0.55 0.57 0.34 0.810 0.710   0.57 0.57
PBE1PBE 1.412 0.99 1.012 1.012 0.760 1.012 1.312 1.212 1.212 1.48 0.65 1.212 0.44 1.212 1.212   1.49 1.49
HSEh1PBE 1.412 1.160 1.012 1.012 0.750 1.212 0.860 1.212 1.212 1.48 0.65 1.212 0.44 1.012 0.860   1.49 1.19
TPSSh 1.67 1.97 1.07 0.67 1.459 0.67 1.459 0.67 0.67 1.558 0.55 0.57 0.34 0.67 1.459   0.47 0.57
wB97X-D 1.57 1.67 1.662 0.67 1.462 0.77 1.462 0.77 1.462 1.13 0.75 1.462 0.54 1.462 1.462   0.67 1.462
B97D3 2.05 1.760 1.15 0.95 1.560 0.85 1.460 0.85 1.460 2.01 1.462 0.75 0.44 0.85 1.460   0.55 0.860
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
Moller Plesset perturbation MP2 1.245 1.060 0.960 0.960 1.462 0.762 0.762 1.462 0.760 0.941 0.55 0.762 1.461 0.762 1.056   0.743 1.032
MP2=FULL 1.239 1.050 0.945 0.945 0.962 0.755 0.755 0.762 0.839 0.940 0.55 1.112 0.44 0.852 1.058   1.216 0.813
MP3         0.749   1.459       0.75 0.67 0.64 0.77 0.67      
MP3=FULL   1.47 0.77 0.57 1.459 0.57 1.359 0.67 0.67 1.03 0.75 0.67 0.64 0.77 0.67   0.57 0.57
MP4 1.12 1.423     0.930       0.68 0.22 0.71 0.76   0.86 1.19   0.33 0.43
MP4=FULL   1.96     0.66       0.66   0.61     0.86 0.53   0.33 0.33
B2PLYP 1.410 1.510 0.910 0.810 0.654 0.610 0.610 0.710 0.710 1.012 0.55 0.710 0.34 0.710 1.460   0.47 0.813
B2PLYP=FULL 1.410 1.510 0.910 0.810 0.610 0.610 0.610 0.710 0.710 0.96 0.55 0.710 0.44 0.710 0.610   0.47 0.47
B2PLYP=FULLultrafine 1.67 1.77 0.87 0.57 0.630 0.57 0.37 0.67 0.67 1.13 0.55 0.57 0.44 0.67 0.57   0.47 0.47
Configuration interaction CID 0.01 1.033 1.120 1.120 0.647     0.922   0.02 0.65   0.54 0.54 0.54      
CISD   1.321 1.120 1.120 0.733     0.922   0.02 0.65   0.54 0.54 0.54      
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
Quadratic configuration interaction QCISD 1.89 1.235 1.026 1.127 0.840 0.829 0.930 0.934 0.742 1.019 0.65 1.112 0.54 0.930 0.928   0.57 1.114
QCISD(T)         0.820     0.53 0.68   0.71 1.18   1.010 0.76   1.35 0.53
QCISD(T)=FULL         0.33   0.23       0.61     0.73 0.53   0.33 0.12
Coupled Cluster CCD 1.89 1.227 1.026 1.127 1.046 0.827 0.931 0.929 0.921 1.014 0.65 1.012 0.64 0.932 0.922   1.111 0.59
CCSD         1.021 0.64 0.64 0.74 0.712 1.19 0.65 0.710 0.64 0.914 1.018   0.57 0.89
CCSD=FULL         0.813         1.19 0.65 0.710 0.64 0.710 0.816   0.57 0.813
CCSD(T)         0.732 0.64 0.01 0.53 0.69 1.61 0.71 1.18   1.010 0.54   1.35 0.53
CCSD(T)=FULL         1.110           0.61 1.18   1.18 0.53   1.35 0.12
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

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         0.960 0.760 0.860 0.760 0.960 0.960
density functional B1B95         0.730 0.529        
B3LYP         0.860 0.760 0.962 0.860 0.862 0.962
wB97X-D         0.57 0.77 0.47 0.67 0.67 0.67
Moller Plesset perturbation MP2         1.160 0.760 1.060 0.760 1.060 1.060
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.