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Comparison of experiment and theory for rCF

Species with coordinate rCF
Species Name
CH2CHF Ethene, fluoro-
CH2F2 Methane, difluoro-
CH3CHF2 Ethane, 1,1-difluoro-
CH2CF2 Ethene, 1,1-difluoro-
CHF2Cl difluorochloromethane
CHF3 Methane, trifluoro-
CF3Br Bromotrifluoromethane
CFCl3 Trichloromonofluoromethane
CF2Cl2 difluorodichloromethane
CF3Cl Methane, chlorotrifluoro-
CF4 Carbon tetrafluoride
CF3COOH trifluoroacetic acid
C2F6 hexafluoroethane
C3F8 perfluoropropane
CF2CCl2 difluorodichloroethylene
C2F4 Tetrafluoroethylene
C2H5F fluoroethane
CF2O Carbonic difluoride
CF3CN Acetonitrile, trifluoro-
C2HF3 Trifluoroethylene
CH2BrF Methane, bromofluoro-
CF3OF Trifluoromethylhypofluorite
C6F6 hexafluorobenzene
CH3CF3 Ethane, 1,1,1-trifluoro-
F2CCCF2 tetrafluoroallene
C6H5F Fluorobenzene
CH3COF Acetyl fluoride
CH3F Methyl fluoride
CH2FCl fluorochloromethane
CHFClBr fluorochlorobromomethane
C2H4F2 1,2-difluoroethane
C4F6 perfluorobutadiene
C2F2 difluoroacetylene
HFCO formyl fluoride
FCN Cyanogen fluoride
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
CFCl chlorofluoromethylene
FCO Carbonyl fluoride
CF2 Difluoromethylene
CF3 Trifluoromethyl radical
CF3I trifluoroiodomethane
C2H2ClF 1-chloro-1-fluoroethylene
HCCF Fluoroacetylene
CF Fluoromethylidyne
HCF Fluoromethylene
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 53 0.027
PM3 103 0.015
PM6 106 0.038
composite G2 106 0.018
G3 110 0.019
G3B3 119 0.012
G3MP2 7 0.016
G4 100 0.009
CBS-Q 103 0.022

rms differences (calculated - experiment) in Å
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 115 0.035 122 0.017 122 0.017 122 0.027 235 0.019 122 0.019 122 0.017 125 0.023 116 0.023 114 0.028 71 0.029 115 0.025 116 0.071 122 0.020 124 0.026 24 0.028 119 0.016 110 0.026 13 0.029 9 0.033 6 0.011 6 0.020 1 0.022 1 0.022 1 0.021 14 0.024
ROHF   12 0.024 12 0.024 5 0.044 12 0.016 12 0.016 12 0.015 12 0.021 5 0.020   1 0.026 3 0.028 1 0.023 12 0.017 12 0.024 3 0.032 5 0.014 5 0.024 3 0.032              
density functional LSDA 42 0.041 46 0.028 46 0.027 40 0.040 54 0.013 50 0.013 50 0.010 49 0.014 50 0.013 50 0.019 2 0.027 20 0.016   50 0.013 50 0.014   47 0.011 19 0.016         1 0.011 1 0.011    
BLYP 115 0.076 122 0.051 115 0.052 121 0.068 225 0.055 122 0.026 122 0.033 118 0.026 116 0.027 114 0.018 7 0.015 31 0.026 5 0.020 122 0.027 124 0.024   62 0.034 16 0.020         1 0.030 1 0.030    
B1B95 117 0.052 104 0.031 122 0.030 122 0.043 121 0.009 122 0.009 122 0.009 125 0.009 117 0.009 108 0.013 7 0.017 31 0.014 5 0.010 122 0.009 124 0.010   106 0.008 74 0.078         1 0.005 1 0.005    
B3LYP 117 0.059 122 0.035 122 0.036 122 0.050 123 0.012 122 0.012 122 0.015 122 0.011 71 0.011 119 0.010 56 0.008 115 0.012 116 0.068 122 0.012 124 0.009 18 0.007 101 0.016 118 0.058 13 0.008 9 0.008 6 0.020 6 0.012 1 0.018 1 0.009   14 0.010
B3LYPultrafine   16 0.032     115 0.012 16 0.010 38 0.013 16 0.009   1 0.003 7 0.011 16 0.009 5 0.001 19 0.011 58 0.009   16 0.012 98 0.007         1 0.009 1 0.009    
B3PW91 72 0.056 116 0.033 116 0.033 116 0.047 116 0.010 116 0.010 109 0.011 119 0.009 65 0.010 106 0.011 7 0.013 31 0.013 5 0.005 116 0.010 116 0.009   62 0.011 32 0.056         1 0.000 1 0.000    
mPW1PW91 80 0.051 122 0.029 84 0.030 122 0.043 130 0.009 122 0.009 122 0.008 125 0.009 116 0.009 112 0.013 7 0.017 31 0.014 5 0.008 122 0.009 102 0.010   79 0.010 24 0.014         1 0.004 1 0.004    
M06-2X 31 0.042 31 0.028 133 0.030 31 0.038 111 0.036 31 0.012 31 0.011 34 0.013 31 0.013 47 0.048 7 0.018 31 0.013 5 0.009 31 0.012 51 0.045   28 0.011 42 0.049         1 0.003 1 0.003    
PBEPBE 78 0.066 121 0.045 75 0.044 72 0.057 125 0.019 121 0.019 121 0.024 124 0.018 116 0.018 114 0.013 52 0.014 31 0.018 116 0.069 118 0.020 123 0.016   35 0.023 55 0.017         1 0.015 1 0.015   14 0.024
PBEPBEultrafine   16 0.041     116 0.019 16 0.015 16 0.020 16 0.014   1 0.008 7 0.008 16 0.014 5 0.011 19 0.018 19 0.015   16 0.021 16 0.013         1 0.015 1 0.015    
PBE1PBE 31 0.046 25 0.029 31 0.028 31 0.041 111 0.009 31 0.012 31 0.011 34 0.013 31 0.014 27 0.018 7 0.017 31 0.014 5 0.009 31 0.012 31 0.014   28 0.011 22 0.014         1 0.005 1 0.005    
HSEh1PBE 31 0.047 108 0.029 31 0.028 31 0.041 101 0.011 31 0.012 109 0.011 31 0.014 31 0.013 27 0.018 7 0.016 31 0.013 5 0.008 31 0.012 108 0.012   28 0.011 24 0.014         1 0.003 1 0.003    
TPSSh 12 0.045 16 0.037 16 0.038 16 0.052 112 0.070 16 0.011 112 0.070 16 0.009 12 0.008 110 0.070 7 0.008 16 0.009 5 0.004 16 0.011 112 0.070 3 0.012 16 0.014 16 0.008 3 0.012       1 0.010 1 0.010    
wB97X-D 12 0.038 12 0.025 117 0.072 12 0.039 114 0.069 12 0.012 114 0.069 12 0.014 114 0.069 8 0.024 7 0.017 114 0.069 5 0.009 114 0.069 114 0.069 3 0.021 12 0.007 114 0.069 3 0.020       1 0.002 1 0.002    
B97D3 10 0.050 115 0.077 10 0.042 10 0.055 112 0.071 10 0.013 112 0.072 10 0.011 112 0.071 6 0.014 114 0.070 10 0.011 5 0.010 10 0.012 112 0.070 3 0.011 10 0.017 112 0.016 3 0.012       1 0.015 1 0.015    
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 78 0.052 122 0.042 122 0.043 122 0.067 272 0.061 121 0.014 200 0.019 228 0.049 116 0.008 101 0.033 7 0.013 115 0.011 116 0.068 122 0.011 147 0.055 6 0.012 93 0.021 77 0.076 5 0.012 9 0.009 6 0.018 6 0.010 1 0.005 1 0.005 1 0.001 28 0.015
MP2=FULL 70 0.051 102 0.043 79 0.043 79 0.067 168 0.052 115 0.013 115 0.018 125 0.008 71 0.009 82 0.037 7 0.015 31 0.012 5 0.006 102 0.011 122 0.060 5 0.015 55 0.020 40 0.050 4 0.016 9 0.011 6 0.017 6 0.009 1 0.001 1 0.001   14 0.018
ROMP2 4 0.052 4 0.062 4 0.062 4 0.093 4 0.026 4 0.026 4 0.032 7 0.011 4 0.015 4 0.010   2 0.010   4 0.023 4 0.012   4 0.037                  
MP3         112 0.010   112 0.069       7 0.021 16 0.012 5 0.012 16 0.009 16 0.016               1 0.004 1 0.004    
MP3=FULL   12 0.033 12 0.034 12 0.055 112 0.069 12 0.007 112 0.069 12 0.015 12 0.015 8 0.026 7 0.023 16 0.013 5 0.013 16 0.009 16 0.019   12 0.008 12 0.020         1 0.009 1 0.008    
MP4 3 0.059 61 0.047 2 0.065 2 0.080 84 0.018     3 0.008 32 0.012 3 0.009 2 0.013 13 0.010   13 0.013 40 0.010   10 0.023 7 0.007                
MP4=FULL   13 0.043     13 0.014       13 0.010   2 0.015     13 0.012 10 0.009   10 0.022 6 0.009                
B2PLYP 19 0.052 19 0.035 19 0.036 19 0.055 112 0.032 19 0.010 22 0.013 19 0.009 22 0.009 35 0.054 7 0.011 19 0.009 5 0.001 19 0.010 122 0.072   16 0.013 36 0.052         1 0.007 1 0.007    
B2PLYP=FULL 19 0.052 22 0.033 19 0.036 19 0.055 22 0.009 19 0.010 22 0.012 19 0.009 19 0.009 15 0.014 7 0.011 19 0.009 5 0.002 19 0.010 19 0.009   16 0.013 16 0.008         1 0.006 1 0.006    
B2PLYP=FULLultrafine 12 0.040 12 0.032 12 0.034 12 0.051 55 0.010 12 0.009 12 0.010 12 0.010 12 0.010 8 0.019 7 0.011 12 0.008 5 0.002 12 0.008 12 0.010   12 0.011 12 0.009         1 0.019 1 0.007    
Configuration interaction CID 1 0.064 65 0.030 57 0.031 57 0.049 107 0.009     63 0.018 1 0.008 3 0.020 7 0.030   5 0.023 5 0.013 5 0.023               1 0.009 1 0.009    
CISD 1 0.063 59 0.032 57 0.032 57 0.050 96 0.009     60 0.017 1 0.007 3 0.019 7 0.029   5 0.022 5 0.013 5 0.022               1 0.008 1 0.008    
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 11 0.057 103 0.042 67 0.044 69 0.067 115 0.032 69 0.014 75 0.019 93 0.008 92 0.008 54 0.044 7 0.014 31 0.011 5 0.006 74 0.011 69 0.039   26 0.019 40 0.050         1 0.002      
QCISD(T)   5 0.048     51 0.016 1 0.027 1 0.033 10 0.010 9 0.005   2 0.017 19 0.011   28 0.014 18 0.012   17 0.022 7 0.008                
QCISD(T)=FULL         10 0.010   10 0.016       2 0.019     10 0.009 10 0.011 2 0.018 10 0.018 5 0.012 2 0.018              
QCISD(TQ)         2 0.014   2 0.019       1 0.025     2 0.015 2 0.017 1 0.000 2 0.024 1 0.005                
QCISD(TQ)=FULL         2 0.014   2 0.017             2 0.015 1 0.003   2 0.023                  
Coupled Cluster CCD 11 0.057 69 0.039 67 0.040 69 0.062 154 0.054 66 0.012 75 0.014 75 0.010 46 0.011 35 0.016 7 0.018 31 0.012 5 0.010 76 0.010 49 0.013   36 0.016 22 0.012     6 0.015 6 0.009 1 0.002 1 0.002    
CCSD   5 0.044     89 0.035 6 0.013 6 0.017 8 0.006 14 0.004 30 0.058 7 0.016 18 0.008 5 0.008 31 0.012 47 0.046 3 0.019 15 0.014 26 0.062 3 0.018              
CCSD=FULL         35 0.053         27 0.062 7 0.018 18 0.009 5 0.009 18 0.008 38 0.052 3 0.022 15 0.013 32 0.056 3 0.022              
CCSD(T)   6 0.051     81 0.016 15 0.015 6 0.019 10 0.010 14 0.008 4 0.021 3 0.015 19 0.011   27 0.014 17 0.011 2 0.017 20 0.025 9 0.012 2 0.016   3 0.027 5 0.012        
CCSD(T)=FULL         27 0.016           2 0.020 19 0.011   22 0.015 13 0.012 2 0.019 18 0.022 7 0.014 2 0.019   3 0.026 5 0.011        
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
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 1 0.022 1 0.022 1 0.021 14 0.024 125 0.036 112 0.013 125 0.035 112 0.013 125 0.033 125 0.033
density functional LSDA 1 0.011 1 0.011                
BLYP 1 0.030 1 0.030                
B1B95 1 0.005 1 0.005     64 0.057 60 0.011 1 0.066 1 0.011 1 0.064 1 0.063
B3LYP 1 0.018 1 0.009   14 0.010 125 0.067 112 0.021 125 0.066 112 0.021 125 0.059 125 0.060
B3LYPultrafine 1 0.009 1 0.009                
B3PW91 1 0.000 1 0.000                
mPW1PW91 1 0.004 1 0.004                
M06-2X 1 0.003 1 0.003                
PBEPBE 1 0.015 1 0.015   14 0.024            
PBEPBEultrafine 1 0.015 1 0.015                
PBE1PBE 1 0.005 1 0.005                
HSEh1PBE 1 0.003 1 0.003                
TPSSh 1 0.010 1 0.010                
wB97X-D 1 0.002 1 0.002     12 0.053 10 0.008 12 0.051 10 0.008 12 0.047 12 0.047
B97D3 1 0.015 1 0.015                
Moller Plesset perturbation MP2 1 0.005 1 0.005 1 0.001 28 0.015 125 0.087 112 0.021 125 0.084 112 0.021 125 0.082 125 0.082
MP2=FULL 1 0.001 1 0.001   14 0.018            
MP3 1 0.004 1 0.004                
MP3=FULL 1 0.009 1 0.008                
B2PLYP 1 0.007 1 0.007                
B2PLYP=FULL 1 0.006 1 0.006                
B2PLYP=FULLultrafine 1 0.019 1 0.007                
Configuration interaction CID 1 0.009 1 0.009                
CISD 1 0.008 1 0.008                
Quadratic configuration interaction QCISD 1 0.002                  
Coupled Cluster CCD 1 0.002 1 0.002                
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.