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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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ 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 1.224 0.920 0.924 0.915 0.924 0.822 0.34 1.22 0.13 0.13 0.23 0.27
density functional LSDA 3.06 2.25 2.46 1.86 1.86 1.96 1.36 1.46 1.56 1.76   1.04   1.86 1.36   1.26 0.84     0.53 0.53    
BLYP 2.319 2.124 1.924 1.123 1.524 1.324 1.124 1.124 1.120 1.320   0.64   1.224 1.024   1.114 0.64     0.33 0.33    
B1B95 2.320 1.521 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     0.23 0.23    
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 1.224 1.124 1.024 1.18 1.024 0.923 0.94 1.12 0.33 0.03   0.17
B3LYPultrafine   2.44     1.124 1.34 1.013 0.64       0.64   1.14 1.018   0.54 0.820     0.03 0.03    
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     0.23 0.23    
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     0.23 0.23    
M06-2X 2.34 2.04 1.520 0.84 1.220 1.14 0.44 0.64 0.74 1.516   0.64   1.04 1.316   0.64 1.316     0.03 0.03    
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 1.324 1.124   1.18 1.019     0.13 0.13   0.27
PBEPBEultrafine   2.84     1.323 1.54 0.44 0.84       0.74   1.34 0.94   0.54 0.64     0.13 0.13    
PBE1PBE 2.54 1.63 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     0.23 0.23    
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     0.23 0.23    
TPSSh 2.44 2.24 1.74 0.94 1.424 1.14 1.324 0.64 0.74 1.424   0.64   1.04 1.324 0.03 0.74 0.64 0.23   0.23 0.23    
wB97X-D 2.34 2.14 2.024 0.74 1.424 1.14 1.224 0.54 1.324 1.24   1.224   1.324 1.324 0.43 0.54 1.224 0.23   0.23 0.23    
B97D3 2.74 2.224 2.04 1.04 1.524 1.44 1.324 0.74 1.424 1.34 1.224 0.74   1.24 1.324 0.23 0.64 1.024 0.03   0.03 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2.410 1.720 1.420 1.020 1.424 1.124 1.024 1.224 1.020 1.520   0.924 1.324 1.124 1.324 0.23 1.024 1.322 0.03 0.92 0.03 0.03 0.13 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 0.03 0.03   0.17
MP3         0.920   1.424         0.44   0.94 0.74           0.13 0.13    
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     0.13 0.13    
MP4 3.62 2.77     1.121     1.14 1.25 2.02   0.61   1.11 1.15   0.61 0.81            
MP4=FULL   3.61     1.11       0.71         1.21 1.01   0.61              
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     0.13 0.13    
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     0.13 0.13    
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     0.33 0.13    
Configuration interaction CID   2.110 1.28 0.88 0.920     0.813   2.12                     0.13 0.13    
CISD   2.110 1.28 0.88 0.920     0.712   2.02                     0.13 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 2.84 1.720 1.38 0.910 1.324 1.014 1.020 0.924 1.020 1.418   0.34   1.218 1.321   0.54 1.316     0.03      
QCISD(T)         1.117     1.52 1.24     0.71   1.05 1.01   0.71 1.01            
QCISD(T)=FULL         1.01   0.01             1.11 1.11   0.71              
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     0.13 0.13    
CCSD         1.420     1.04 1.24 1.613   0.71   1.05 1.513   0.71 1.213            
CCSD=FULL         1.513         1.613   0.61   1.11 1.513   0.71 1.413            
CCSD(T)         1.020 1.37 0.01 1.52 1.25 1.21   0.71   1.05 1.11   0.71              
CCSD(T)=FULL         0.95             0.71   1.21 1.01   0.81              
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 aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_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 0.13 0.13 0.23 0.27 0.920 0.819 0.920 0.819 0.820 0.820
density functional LSDA 0.53 0.53                
BLYP 0.33 0.33                
B1B95 0.23 0.23     1.119 1.019 0.81 0.61 1.31 1.31
B3LYP 0.33 0.03   0.17 1.220 1.019 1.324 0.919 1.224 1.224
B3LYPultrafine 0.03 0.03                
B3PW91 0.23 0.23                
mPW1PW91 0.23 0.23                
M06-2X 0.03 0.03                
PBEPBE 0.13 0.13   0.27            
PBEPBEultrafine 0.13 0.13                
PBE1PBE 0.23 0.23                
HSEh1PBE 0.23 0.23                
TPSSh 0.23 0.23                
wB97X-D 0.23 0.23     0.74 0.13 0.64 0.13 0.64 0.54
B97D3 0.03 0.03                
Moller Plesset perturbation MP2 0.03 0.03 0.13 0.17 1.420 1.019 1.420 0.919 1.320 1.320
MP2=FULL 0.03 0.03   0.17            
MP3 0.13 0.13                
MP3=FULL 0.13 0.13                
B2PLYP 0.13 0.13                
B2PLYP=FULL 0.13 0.13                
B2PLYP=FULLultrafine 0.33 0.13                
Configuration interaction CID 0.13 0.13                
CISD 0.13 0.13                
Quadratic configuration interaction QCISD 0.03                  
Coupled Cluster CCD 0.13 0.13                
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.