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Comparison of experiment and theory for aHCF

Species with coordinate aHCF
Species Name
CH2CHF Ethene, fluoro-
CH2CHF+ fluoroethene cation
CH2F2 Methane, difluoro-
CH3CHF2 Ethane, 1,1-difluoro-
CHF2Cl difluorochloromethane
CHF3 Methane, trifluoro-
C2H5F fluoroethane
C2HF3 Trifluoroethylene
C2HF3+ Trifluoroethylene cation
CH3F Methyl fluoride
CHFClBr fluorochlorobromomethane
C2H4F2 1,2-difluoroethane
HFCO formyl fluoride
HFCO+ formyl fluoride cation
HCF Fluoromethylene
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(T+d)Z Sadlej_pVTZ
hartree fock HF 1.919 1.520 1.120 0.820 0.920 0.920 0.36 0.820 0.820 1.020 0.819 0.824 0.920 0.924 0.915 0.924 0.822 0.34 1.22 0.27
density functional LSDA 2.620 2.320 2.120 1.320 1.520 1.520 1.020 1.120 1.220 1.520   1.04 1.420 1.220   1.020 0.84      
SVWN   2.420     1.520 1.94 1.020 1.14 1.24 1.84   1.023 1.74 1.24   0.74 0.84      
BLYP 2.319 2.124 1.924 1.123 1.624 1.324 1.124 1.124 1.120 1.320   0.64 1.224 1.024   1.114 0.64      
B1B95 2.320 1.824 1.624 1.120 1.122 1.224 1.024 1.024 1.020 1.319   0.74 1.124 1.024   1.023 1.217      
B3LYP 2.320 1.924 1.624 1.220 1.223 1.224 1.024 1.024 1.010 1.224 0.813 0.924 1.124 1.024 1.18 1.024 0.923 0.94 1.12 0.17
B3LYPultrafine   2.44     1.124 1.34 1.013 0.64       0.64 1.14 1.018   0.54 0.820      
B3PW91 2.710 1.924 1.624 1.120 1.124 1.224 1.024 1.024 1.010 1.220   0.64 1.124 1.024   0.914 1.316      
mPW1PW91 2.811 1.824 1.814 1.120 1.124 1.224 0.924 1.024 1.020 1.220   0.64 1.124 1.024   0.914 0.64      
M06-2X 2.34 2.04 1.524 0.84 1.220 1.14 0.44 0.64 0.74 1.516   0.64 1.04 1.316   0.64 1.316      
PBEPBE 3.010 2.224 2.214 1.214 1.324 1.324 1.124 1.124 1.220 1.320 0.913 0.74 1.324 1.124   1.18 1.019     0.27
PBEPBEultrafine   2.84     1.323 1.54 0.44 0.84       0.74 1.34 0.94   0.54 0.64      
PBE1PBE 2.54 1.84 1.84 0.84 1.220 1.24 0.34 0.64 0.84 1.34   0.74 1.14 0.94   0.54 0.64      
HSEh1PBE 2.54 2.020 1.84 0.84 1.220 1.34 0.920 0.64 0.84 1.34   0.64 1.14 1.020   0.54 0.64      
TPSSh 2.44 2.24 1.74 0.94 1.424 1.14 1.324 0.64 0.74 1.524   0.64 1.04 1.324 0.03 0.74 0.64 0.23    
wB97X-D 2.34 2.14 2.124 0.74 1.424 1.14 1.324 0.54 1.324 1.24   1.224 1.324 1.324 0.43 0.54 1.324 0.23    
B97D3 2.74 2.224 2.04 1.04 1.524 1.44 0.54 0.74 1.424 1.34   0.74 1.24 0.84 0.23 0.64 1.224 0.03    
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(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 2.410 1.720 1.420 1.020 1.424 1.124 1.024 1.324 1.020 1.520   0.924 1.124 1.324 0.23 1.024 1.322 0.03 0.92 0.17
MP2=FULL 2.410 1.720 1.710 0.810 1.324 1.124 1.024 0.924 1.010 1.519   0.34 1.124 1.323 0.23 1.25 1.316 0.13 0.92 0.17
MP3         0.920   1.424         0.44 0.94 0.74            
MP3=FULL   1.84 1.34 0.64 1.324 0.74 1.224 0.34 0.64 1.04   0.44 0.94 0.74   0.54 0.54      
MP4 3.62 2.310     1.024     1.14 1.08 2.02   0.34 0.94 0.98   0.54 0.44      
MP4=FULL   2.04     0.64       0.54       0.94 0.64   0.54 0.13      
B2PLYP 2.24 2.24 1.74 0.74 1.520 1.04 0.44 0.54 0.64 1.516   0.54 1.04 1.324   0.54 1.316      
B2PLYP=FULL 2.24 2.24 1.74 0.74 0.94 1.04 0.44 0.54 0.74 1.14   0.54 1.04 0.74   0.54 0.54      
B2PLYP=FULLultrafine 2.24 2.24 1.74 0.74 1.118 1.04 0.44 0.54 0.74 1.14   0.54 1.04 0.74   0.54 0.54      
Configuration interaction CID   2.110 1.28 0.88 0.920     0.813   2.12                    
CISD   2.110 1.28 0.88 0.920     0.712   2.02                    
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 aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD 2.84 1.720 1.38 0.910 1.424 1.014 1.020 0.924 1.020 1.518   0.34 1.218 1.321   0.54 1.316      
QCISD(T)         1.020     1.05 1.24     0.44 0.98 0.64   0.54 0.54      
QCISD(T)=FULL         0.64   0.54           0.94 0.74 0.23 0.54 0.03 0.13    
QCISD(TQ)         0.43   0.53           0.83 0.43   0.33        
QCISD(TQ)=FULL         0.43                     0.33        
Coupled Cluster CCD 2.94 2.210 1.28 0.810 1.324 1.010 0.718 0.915 0.910 1.39   0.34 1.218 0.815   0.38 0.38      
CCSD         1.423     1.04 1.24 1.516   0.71 1.05 1.416   0.71 1.116      
CCSD=FULL         1.416         1.516   0.61 1.11 1.416   0.71 1.316      
CCSD(T)         1.023 1.210 0.54 1.05 0.98 0.94   0.44 0.98 0.64 0.23 0.54 0.03 0.03    
CCSD(T)=FULL         0.88             0.34 0.94 0.64 0.23 0.54 0.03 0.13    
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(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 0.920 0.819 0.920 0.819 0.820 0.820
density functional B1B95 1.119 1.019 0.81 0.61 1.31 1.31
B3LYP 1.220 1.019 1.324 0.919 1.224 1.224
wB97X-D 0.74 0.13 0.64 0.13 0.64 0.54
Moller Plesset perturbation MP2 1.420 1.019 1.420 0.919 1.320 1.320
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.