return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

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-
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)-
FCO Carbonyl fluoride
CF2 Difluoromethylene
CF3 Trifluoromethyl radical
CF3I trifluoroiodomethane
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 46 0.028
PM3 95 0.015
PM6 100 0.039
composite G2 99 0.018
G3 103 0.019
G3B3 112 0.012
G3MP2 6 0.017
G4 94 0.008
CBS-Q 96 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 108 0.035 115 0.017 115 0.017 115 0.027 229 0.018 115 0.018 115 0.017 118 0.023 109 0.023 111 0.027 64 0.028 109 0.025 115 0.019 117 0.025 22 0.026 112 0.016 103 0.025 11 0.026 9 0.033 5 0.011 5 0.019 14 0.024
ROHF   11 0.023 11 0.023 4 0.040 11 0.017 11 0.017 11 0.016 11 0.022 4 0.020     2 0.032 11 0.017 11 0.024 2 0.035 4 0.015 4 0.024 2 0.035        
density functional LSDA 109 0.049 112 0.025 112 0.025 107 0.038 107 0.011 110 0.010 110 0.008 110 0.011 110 0.010 110 0.016   24 0.014 110 0.010 110 0.011   107 0.009 17 0.015          
SVWN   103 0.025     102 0.011 24 0.014 103 0.011 27 0.014 24 0.015 24 0.020   88 0.011 24 0.014 24 0.015   21 0.012 15 0.015          
BLYP 108 0.077 115 0.051 108 0.052 114 0.068 218 0.055 115 0.027 115 0.034 111 0.027 109 0.027 111 0.018   24 0.028 115 0.028 117 0.025   55 0.035 10 0.022          
B1B95 110 0.052 115 0.029 115 0.030 115 0.043 114 0.008 115 0.009 115 0.009 118 0.009 110 0.009 105 0.013   24 0.014 115 0.009 117 0.010   99 0.008 68 0.081          
B3LYP 110 0.060 115 0.035 115 0.036 115 0.050 116 0.012 115 0.012 115 0.015 115 0.011 64 0.012 116 0.010 49 0.007 109 0.012 115 0.012 117 0.009 16 0.004 94 0.016 111 0.060 11 0.005 9 0.008 5 0.021 5 0.013 14 0.010
B3LYPultrafine   9 0.031     108 0.012 9 0.010 31 0.013 9 0.009       9 0.008 12 0.012 51 0.009   9 0.013 92 0.007          
B3PW91 65 0.057 109 0.033 109 0.033 109 0.047 109 0.010 109 0.010 102 0.011 112 0.009 58 0.010 103 0.011   24 0.013 109 0.010 109 0.009   55 0.012 26 0.062          
mPW1PW91 73 0.052 115 0.029 77 0.030 115 0.043 123 0.009 115 0.009 115 0.008 118 0.009 109 0.009 109 0.012   24 0.013 115 0.009 95 0.010   72 0.011 17 0.014          
M06-2X 24 0.044 24 0.028 124 0.067 24 0.038 105 0.037 24 0.012 24 0.011 27 0.012 24 0.013 45 0.048   24 0.013 24 0.012 45 0.048   21 0.011 36 0.053          
PBEPBE 71 0.067 114 0.045 68 0.044 65 0.057 118 0.019 114 0.019 114 0.024 117 0.018 109 0.019 111 0.013 45 0.015 24 0.020 111 0.020 116 0.017   28 0.024 49 0.018         14 0.024
PBEPBEultrafine   9 0.040     109 0.019 9 0.016 9 0.021 9 0.015       9 0.016 12 0.020 12 0.017   9 0.023 9 0.015          
PBE1PBE 24 0.048 24 0.028 24 0.028 24 0.041 105 0.009 24 0.013 24 0.012 27 0.013 24 0.014 24 0.016   24 0.013 24 0.013 24 0.014   21 0.012 15 0.014          
HSEh1PBE 24 0.049 102 0.029 24 0.028 24 0.041 94 0.011 24 0.012 103 0.011 24 0.013 24 0.013 24 0.016   24 0.013 24 0.013 102 0.011   21 0.013 17 0.014          
TPSSh 5 0.036 9 0.036 9 0.037 9 0.052 106 0.072 9 0.011 106 0.072 9 0.009 5 0.007 108 0.071   9 0.009 9 0.011 106 0.072 1 0.007 9 0.016 9 0.008 1 0.009        
wB97X-D 5 0.031 5 0.021 111 0.074 5 0.036 108 0.070 5 0.013 108 0.071 5 0.013 108 0.071 5 0.021   108 0.071 108 0.071 108 0.071 1 0.006 5 0.006 108 0.071 1 0.004        
B97D3 3 0.023 109 0.079 3 0.034 3 0.045 106 0.073 3 0.009 3 0.014 3 0.010 106 0.073 3 0.014   3 0.010 3 0.009 3 0.010 1 0.011 3 0.015 106 0.073 1 0.014        
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 cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 71 0.054 115 0.042 115 0.043 115 0.067 265 0.062 114 0.014 193 0.019 221 0.049 109 0.008 98 0.033   109 0.011 115 0.011 140 0.056 4 0.005 86 0.022 70 0.079 3 0.003 9 0.009 5 0.020 5 0.011 28 0.015
MP2=FULL 63 0.052 95 0.043 72 0.044 72 0.067 161 0.053 108 0.013 108 0.018 118 0.008 64 0.009 80 0.037   24 0.012 95 0.011 116 0.062 3 0.007 48 0.021 34 0.054 2 0.004 9 0.011 5 0.019 5 0.010 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         105 0.010   106 0.071         9 0.009 9 0.007 9 0.013                
MP3=FULL   5 0.032 5 0.034 5 0.054 106 0.071 5 0.007 106 0.071 5 0.013 5 0.014 5 0.022   9 0.010 9 0.007 9 0.016   5 0.008 5 0.017          
MP4 3 0.059 60 0.048 2 0.065 2 0.080 83 0.018     3 0.008 31 0.011 3 0.009   12 0.010 12 0.013 39 0.010   9 0.025 6 0.008          
MP4=FULL   12 0.046     12 0.015       12 0.009       12 0.013 9 0.006   9 0.024 5 0.006          
B2PLYP 12 0.056 12 0.035 12 0.036 12 0.056 105 0.033 12 0.011 15 0.014 12 0.009 15 0.008 33 0.055   12 0.009 12 0.011 115 0.074   9 0.015 30 0.057          
B2PLYP=FULL 12 0.056 15 0.033 12 0.036 12 0.056 15 0.009 12 0.011 15 0.013 12 0.009 12 0.009 12 0.011   12 0.009 12 0.011 12 0.008   9 0.014 9 0.006          
B2PLYP=FULLultrafine 5 0.033 5 0.028 5 0.031 5 0.048 48 0.010 5 0.008 5 0.010 5 0.009 5 0.009 5 0.016   5 0.007 5 0.008 5 0.009   5 0.011 5 0.007          
Configuration interaction CID 1 0.064 58 0.031 50 0.031 50 0.049 100 0.009     56 0.017 1 0.008 3 0.020                        
CISD 1 0.063 52 0.032 50 0.032 50 0.050 89 0.009     53 0.017 1 0.007 3 0.019                        
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 cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 11 0.057 96 0.042 60 0.044 62 0.067 108 0.033 62 0.015 68 0.019 86 0.008 85 0.008 52 0.045   24 0.012 67 0.012 62 0.040   19 0.021 35 0.054          
QCISD(T)   5 0.048     50 0.017 1 0.027 1 0.033 9 0.008 9 0.005     18 0.011 27 0.015 17 0.011   16 0.024 6 0.006          
QCISD(T)=FULL         9 0.011   9 0.017           9 0.009 9 0.008 2 0.002 9 0.021 5 0.007 2 0.001        
QCISD(TQ)         2 0.016   2 0.024           2 0.013 2 0.002 1 0.000 2 0.031 1 0.005          
QCISD(TQ)=FULL         2 0.014   1 0.024           1 0.017 1 0.003   2 0.029            
Coupled Cluster CCD 11 0.057 62 0.040 60 0.040 62 0.062 147 0.056 59 0.012 68 0.015 68 0.009 39 0.011 33 0.014   24 0.012 69 0.010 43 0.012   29 0.017 16 0.011     5 0.016 5 0.009  
CCSD   5 0.044     84 0.036 1 0.023 1 0.029 4 0.006 9 0.004 29 0.059   11 0.007 24 0.013 42 0.049 1 0.008 8 0.015 25 0.062 1 0.007        
CCSD=FULL         30 0.057         26 0.062   11 0.007 11 0.008 33 0.055 1 0.011 8 0.013 27 0.061 1 0.011        
CCSD(T)   6 0.051     80 0.016 14 0.016 5 0.022 9 0.008 13 0.006 3 0.015 1 0.002 18 0.010 26 0.015 16 0.009 2 0.001 19 0.026 8 0.012 2 0.002   3 0.027 5 0.012  
CCSD(T)=FULL         26 0.016             18 0.010 21 0.015 12 0.010 2 0.003 17 0.024 7 0.010 2 0.002   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 118 0.036 105 0.012 118 0.035 105 0.013 118 0.033 118 0.033
density functional B1B95 63 0.056 60 0.011 1 0.066 1 0.011 1 0.064 1 0.063
B3LYP 118 0.067 105 0.021 118 0.067 105 0.021 118 0.060 118 0.060
wB97X-D 5 0.051 3 0.007 5 0.050 3 0.007 5 0.045 5 0.045
Moller Plesset perturbation MP2 118 0.087 105 0.022 118 0.085 105 0.021 118 0.082 118 0.082
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.