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Comparison of experiment and theory for aHCF

18 10 24 13 42
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
CH2FI fluoroiodomethane
CH2FCH2CH3 1-Fluoropropane
CH3F Methyl fluoride
CH3F+ methyl fluoride cation
CHFClBr fluorochlorobromomethane
C2H4F2 1,2-difluoroethane
CH2CHCH2F Allyl Fluoride
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 cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
hartree fock HF 2.015 1.513 1.213 0.812 1.013 1.012 2.511 0.813 0.913 1.112 1.013 0.914 1.012 1.013 1.110 0.913 1.012 1.09 0.82 0.12 0.12 0.74 2.710 1.013 0.21
ROHF   2.41 2.41 1.41 1.91 2.11 1.71 1.91 2.11   2.21 2.01 2.11 2.21 2.21 2.01 2.21 2.21         2.01 2.21  
density functional LSDA 3.16 2.64 2.75 1.95 1.95 1.84 0.74 1.46 1.25 1.74 0.61 1.03 1.54 1.14   0.84 0.93   0.01 0.12 0.12 0.84 0.51 0.51  
BLYP 2.414 2.314 2.014 1.213 1.514 1.313 2.614 1.014 1.114 1.313 2.910 2.910 1.213 1.013   3.110 3.010   0.31 0.22 0.32 1.04 3.110 3.010  
B1B95 2.315 1.613 1.614 0.912 1.112 1.113 0.913 0.914 1.013 1.312 1.09 0.99 1.113 1.013   1.012 1.112   0.11 0.12 0.12 0.12 1.09 1.08  
B3LYP 2.314 2.014 1.714 1.012 1.212 1.213 2.414 0.914 1.014 1.213 1.09 1.014 1.113 1.013 1.09 2.514 2.414 2.810 0.82 0.12 0.22 0.84 2.910 2.810  
B3LYPultrafine   1.910     1.113 1.29 2.711 0.910 0.41 1.19 1.09 0.99 1.19 1.011   2.910 2.415   0.11 0.12 0.22 0.84 2.910 2.810  
B3PW91 2.315 2.014 1.714 0.912 1.113 1.213 2.414 0.914 1.014 1.213 1.09 1.09 1.113 1.013   1.09 1.111   0.11 0.12 0.12 0.84 1.09 1.09  
mPW1PW91 2.314 1.914 1.614 0.912 1.113 1.213 0.913 0.914 1.014 1.213 1.09 1.09 1.113 1.013   1.09 1.09   0.11 0.02 0.12 0.84 1.09 1.09  
M06-2X 2.210 1.89 1.613 0.98 1.314 1.29 0.99 0.910 1.010 1.411 1.112 0.99 1.19 1.111   1.09 1.111   0.11 0.12 0.22 0.84 1.09 1.09  
PBEPBE 2.514 2.314 2.014 1.113 1.313 1.313 2.414 1.014 1.114 1.313 1.210 1.09 1.213 1.013   2.910 1.012   0.21 0.12 0.22 0.84 2.910 1.09  
PBEPBEultrafine   2.210     1.513 1.39 2.810 0.910 0.71 1.29 1.09 1.09 1.29 1.09   2.910 1.09   0.21 0.12 0.22 0.84 2.910 1.09  
PBE1PBE 2.210 1.610 1.610 0.98 1.314 1.19 0.99 0.910 1.010 1.29 1.09 1.09 1.19 1.09   1.09 1.09   0.11 0.02 0.12 0.84 1.09 1.09  
HSEh1PBE 2.210 2.014 1.610 0.98 1.113 1.29 1.114 0.910 1.010 1.29 1.09 1.09 1.19 1.013   1.09 1.09   0.11 0.12 0.12 0.84 1.09 1.09  
TPSSh 2.211 1.99 1.69 0.98 1.415 1.19 2.615 0.910 0.910 1.313 1.09 0.99 1.310 1.214 1.09 2.910 2.810 2.810 0.21 0.22 0.22 0.94 2.910 2.810  
wB97X-D 2.211 1.710 1.814 0.88 1.313 1.19 2.414 0.910 1.114 1.19 1.09 1.113 1.113 1.213 1.08 1.09 1.113 1.09 0.11 0.12 0.12 0.84 1.09 1.09  
B97D3 2.310 1.914 1.710 1.08 1.213 1.29 2.514 0.910 1.114 1.19 2.414 2.414 1.19 1.113 2.810 2.910 2.414 2.99 0.21 0.22 0.22 0.84 2.910 2.613  
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-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
Moller Plesset perturbation MP2 2.215 1.813 1.513 0.912 1.314 1.113 2.515 1.215 1.014 1.413 1.09 2.315 1.213 1.013 1.09 2.414 1.112 1.09 0.72 0.12 0.22 0.84 2.810 1.09 0.11
MP2=FULL 2.215 1.813 1.513 0.912 1.213 1.113 2.414 0.914 1.014 1.413 1.09 2.610 1.213 1.213 1.09 2.810 1.211 1.09 0.72 0.12 0.22 0.84 2.810 1.09  
ROMP2 3.62 2.32 2.32 1.02 1.62 1.72 1.22 1.62 1.82 1.82 1.62 1.42 2.02 1.72   1.42             1.42 1.52  
MP3         0.911   1.413 0.11 0.11   0.93 0.75 1.05 0.95         0.01 0.02 0.12 0.74 0.84 0.42  
MP3=FULL   1.85 1.66 0.55 1.313 0.95 1.114 0.46 0.76 1.15 0.93 0.75 1.05 0.85   0.95 0.85   0.01 0.02 0.12 0.74 0.11 0.11  
MP4 3.61 2.110     1.014     0.22 0.99 2.01 0.84 0.76 1.06 0.77   0.96 0.45   0.11 0.12 0.22 0.84 0.23 0.22  
MP4=FULL   2.15     0.85     0.21 0.76   0.93   1.05 0.86   1.05 0.94   0.11 0.12 0.22 0.84 0.23 0.31  
B2PLYP 2.110 1.99 1.69 0.88 1.414 1.19 2.910 0.910 0.910 1.411 1.09 2.710 1.19 1.214   2.910 2.612   0.11 0.12 0.22 0.84 2.910 2.810  
B2PLYP=FULL 2.110 1.99 1.69 0.88 1.09 1.19 2.910 0.910 0.910 1.19 1.09 2.710 1.19 1.09   2.910 1.09   0.11 0.12 0.22 0.84 2.910 1.09  
B2PLYP=FULLultrafine 2.110 1.99 1.69 0.88 1.09 1.19 2.910 0.910 0.910 1.19 1.09 2.710 1.211 1.111   2.910 1.111   0.11 0.12 0.22 0.84 2.910 1.09  
Configuration interaction CID   1.713 1.312 0.811 0.912     0.813 0.01 2.11 1.17   1.17 1.17         0.01 0.02 0.12 0.74 0.97 1.06  
CISD   1.713 1.312 0.811 0.912     0.813 0.11 2.01 1.17   1.17 1.17         0.01 0.02 0.12 0.74 0.97 1.06  
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-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ
Quadratic configuration interaction QCISD 2.53 1.813 1.412 0.812 1.113 1.013 2.414 0.815 1.014 1.312 1.17 2.610 1.112 1.212   2.810 1.111   0.01 0.02 0.12 0.84 3.08 1.05  
QCISD(T)   1.91     1.013     0.910 0.94   1.17 2.610 1.19 1.19   2.810 1.09   0.11 0.12 0.22 0.84 1.07 1.14  
QCISD(T)=FULL         1.09   1.09 0.11 0.11   1.17   1.19 1.19 1.17 2.810 1.08 1.05 0.11 0.12 0.22 0.84 1.17 1.35  
QCISD(TQ)         0.41   0.51           0.81 0.41   0.31                  
QCISD(TQ)=FULL         0.41                     0.31                  
Coupled Cluster CCD 2.73 1.813 1.412 0.812 1.113 1.012 2.414 0.914 1.014 1.213 1.08 2.610 1.112 1.111   1.09 1.09   0.01 0.02 0.12 0.74 3.08 3.17  
CCSD   1.91     1.211 1.16 3.18 0.99 1.011 1.410 1.17 2.79 1.28 1.310 1.24 2.99 1.09 0.11 0.01 0.02 0.12 0.84 3.37 1.25  
CCSD=FULL         1.310     0.21 0.11 1.410 1.08 2.79 1.28 1.310 1.14 1.18 1.210 1.62 0.01 0.02 0.12 0.84 3.46 1.24  
CCSD(T)   1.91     1.013 1.09 2.810 0.910 1.013 1.19 1.17 2.610 1.19 1.19 1.15 2.810 1.08 1.05 0.11 0.12 0.22 0.84 1.07 1.16  
CCSD(T)=FULL         1.09     0.11 0.11   1.17 2.610 1.19 1.19 1.07 2.810 0.97 1.16 0.11 0.02 0.22 0.84 3.27 1.05  
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-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.614 2.512 2.614 2.412 0.814 0.814 0.31   1.114
ROHF                 2.21
density functional LSDA             0.91    
BLYP             0.41   2.711
B1B95 0.99 1.310 0.81 0.61 1.31 1.31 0.41   0.910
B3LYP 2.715 2.414 2.715 2.413 2.616 2.616 0.41   1.114
B3LYPultrafine             0.41   0.910
B3PW91             0.41   0.910
mPW1PW91             0.51   0.910
M06-2X             0.31   0.910
PBEPBE             0.51   1.114
PBEPBEultrafine             0.51   0.910
PBE1PBE             0.51   0.910
HSEh1PBE             0.51   0.910
TPSSh             0.21   0.910
wB97X-D 3.011 2.99 2.911 0.98 2.812 2.812 0.21   0.910
B97D3             0.61   2.611
Moller Plesset perturbation MP2 3.014 2.513 2.914 2.413 2.815 2.815 0.21   1.114
MP2=FULL             0.21   1.010
ROMP2                 1.62
MP3             0.31   0.84
MP3=FULL             0.31   0.42
MP4             0.11   0.32
MP4=FULL             0.21   0.84
B2PLYP             0.31   0.910
B2PLYP=FULL             0.31   0.910
B2PLYP=FULLultrafine             0.31   0.910
Configuration interaction CID             0.11   1.08
CISD             0.11   1.08
Quadratic configuration interaction QCISD             0.11   1.08
QCISD(T)             0.21   1.08
QCISD(T)=FULL             0.31   1.08
Coupled Cluster CCD             0.11   1.08
CCSD             0.11   1.08
CCSD=FULL             0.21   1.08
CCSD(T)             0.21   1.08
CCSD(T)=FULL             0.31   1.08
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.