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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-
CH3COF Acetyl fluoride
C2H4F2 1,2-difluoroethane
C4F6 perfluorobutadiene
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.055 0.755 0.755 0.855 0.755 0.755 0.932 0.855 0.755 0.855 0.630 0.757 0.755 0.857 0.75 0.754 0.853
density functional LSDA 1.255 1.155 1.155 0.755 0.755 0.755 0.755 0.755 0.755 0.755   1.57 0.755 0.755   0.752 1.94
SVWN   1.155     0.755 1.27 0.755 1.47 1.47 1.17   0.550 1.27 1.57   2.04 1.94
BLYP 1.155 1.057 1.050 0.757 1.557 0.757 0.957 0.950 0.955 0.755   1.97 0.857 0.957   0.523 0.32
B1B95 1.155 0.957 0.957 0.755 0.757 0.757 0.857 0.857 0.855 0.648   1.47 0.757 0.857   0.747 1.325
B3LYP 1.155 0.957 0.957 0.755 0.757 0.757 0.857 0.854 0.934 0.857 0.521 0.857 0.757 0.857 0.22 0.944 1.256
B3LYPultrafine   0.02     0.844 0.02 0.57 0.12       0.22 0.75 0.524   0.32 0.750
B3PW91 1.428 1.145 1.145 0.843 0.845 0.845 1.038 0.945 1.222 0.943   1.67 0.945 0.945   0.523 1.08
mPW1PW91 1.140 0.957 0.942 0.755 0.751 0.757 0.857 0.857 0.855 0.855   1.57 0.857 0.947   0.925 1.94
M06-2X 0.77 0.97 1.457 1.47 1.255 1.27 1.47 1.27 1.27 1.113   1.37 1.17 1.213   1.84 1.310
PBEPBE 1.240 1.057 1.139 0.836 0.757 0.757 0.957 0.957 0.855 0.755 0.516 1.77 0.855 0.957   1.36 1.510
PBEPBEultrafine   0.22     0.630 0.22 0.12 0.02       0.12 0.75 0.75   0.12 0.12
PBE1PBE 0.87 1.17 1.17 1.27 0.755 1.27 1.67 1.47 1.47 1.37   1.57 1.47 1.57   2.04 1.94
HSEh1PBE 0.87 0.955 1.17 1.27 0.745 1.47 0.855 1.47 1.47 1.37   1.57 1.17 0.855   2.04 1.64
TPSSh 0.72 0.02 0.02 0.12 1.554 0.12 1.454 0.12 0.12 1.557   0.22 0.12 1.554   0.22 0.22
wB97X-D 0.52 0.12 1.657 0.22 1.457 0.02 1.457 0.12 1.457 0.02   1.457 1.457 1.457   0.22 1.457
B97D3   1.755     1.555       1.555               1.555
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
Moller Plesset perturbation MP2 1.140 0.955 0.955 0.955 1.457 0.757 0.757 1.457 0.755 0.940   0.757 0.757 1.051   0.738 1.127
MP2=FULL 1.234 0.945 0.940 1.040 1.057 0.750 0.750 0.757 0.834 0.939   1.47 0.847 1.053   1.411 0.98
MP3         0.744   1.454         0.22 0.12 0.22      
MP3=FULL   0.12 0.12 0.22 1.454 0.12 1.454 0.12 0.12 0.02   0.22 0.12 0.22   0.22 0.22
MP4 1.12 1.122     0.929       0.57 0.22   0.75 0.65 1.18   0.12 0.12
MP4=FULL   0.95     0.65       0.65       0.65 0.12   0.12 0.12
B2PLYP 0.85 0.85 0.85 0.95 0.649 0.65 0.85 0.75 0.75 0.911   0.75 0.75 1.455   0.22 0.98
B2PLYP=FULL 0.85 0.85 0.85 0.95 0.65 0.65 0.85 0.75 0.75 0.55   0.75 0.75 0.75   0.22 0.22
B2PLYP=FULLultrafine 0.62 0.02 0.12 0.22 0.625 0.02 0.22 0.12 0.12 0.02   0.22 0.12 0.22   0.22 0.22
Configuration interaction CID 0.01 0.928 1.215 1.215 0.642     1.017   0.02              
CISD   1.216 1.215 1.215 0.828     1.017   0.02              
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
Quadratic configuration interaction QCISD 1.89 1.030 1.121 1.222 0.935 0.924 1.025 0.929 0.737 1.018   1.37 1.025 0.923   0.22 1.310
QCISD(T)         0.919     0.02 0.68     1.27 1.09 0.65   1.44 0.22
QCISD(T)=FULL         0.02   0.22           0.02 0.12   0.22 0.12
Coupled Cluster CCD 1.89 1.122 1.121 1.122 1.141 0.922 1.026 0.924 0.916 0.913   1.27 0.927 0.917   1.46 0.34
CCSD         1.116       0.78 1.08   0.75 0.99 1.113   0.22 0.88
CCSD=FULL         1.08         1.08   0.75 0.65 0.811   0.22 0.88
CCSD(T)         0.731 0.63   0.02 0.68     1.27 1.09 0.13   1.44 0.22
CCSD(T)=FULL         1.19             1.17 1.17 0.12   1.44 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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.955 0.755 0.955 0.755 0.955 0.955
density functional B1B95 0.730 0.529        
B3LYP 0.855 0.855 1.057 0.855 0.957 1.057
wB97X-D 0.22 0.02 0.32 0.22 0.42 0.42
Moller Plesset perturbation MP2 1.155 0.755 1.055 0.755 1.155 1.155
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.