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Comparison of experiment and theory for aHCCl

Species with coordinate aHCCl
Species Name
CHCl3 Chloroform
CH3Cl Methyl chloride
CH2Cl2 Methylene chloride
CHF2Cl difluorochloromethane
CH2ClCHClCH3 Propane, 1,2-dichloro-
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CH2FCl fluorochloromethane
CHFClBr fluorochlorobromomethane
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.919 2.819 1.619 2.219 1.519 1.519 0.51 1.619 1.619 1.619 1.618 1.519 1.719 1.619 1.69 1.719 1.619 2.53 2.43 1.415 2.43   2.73
density functional LSDA 2.919 3.019 1.919 2.019 1.519 1.619 1.419 1.519 1.619 1.719   0.21 1.719 1.619   1.519 0.41   1.63   1.83 1.83  
SVWN   3.019     1.519 0.11 1.319 0.21 0.11 0.81   1.518 0.01 0.21   0.41 0.41            
BLYP 2.819 3.619 2.319 2.619 1.819 1.919 1.719 1.919 2.019 2.019   0.11 2.019 1.919   1.916 0.21   2.33   2.53 2.63  
B1B95 2.619 2.919 1.719 2.119 1.416 1.619 1.419 1.519 1.619 1.719   0.11 1.719 1.619   1.619 1.915   2.03   2.13 2.23  
B3LYP 2.619 3.219 1.919 2.319 1.719 1.719 1.619 1.719 1.94 1.819 1.715 1.519 1.819 1.719 2.43 1.516 1.719 2.43 2.23 1.515 2.43 2.43 2.73
B3LYPultrafine   3.41     1.719 0.11 1.611 0.01       0.01 0.11 1.914   0.31 1.716            
B3PW91 4.94 3.119 1.819 2.219 1.519 1.619 1.517 1.619 1.84 1.719   0.01 1.719 1.619   1.716 1.915   2.03   2.23 2.23  
mPW1PW91 4.74 2.919 2.54 2.119 1.519 1.619 1.517 1.519 1.619 1.719   0.01 1.719 1.516   1.616 0.21   2.03   2.23 2.23  
M06-2X 3.51 2.21 1.816 0.21 1.419 0.41 0.71 0.21 0.21 2.015   0.21 0.21 2.015   0.41 2.015   2.23   2.33 2.33  
PBEPBE 5.44 3.319 3.34 2.64 1.719 1.719 1.519 1.719 1.819 1.819 1.512 0.11 1.819 1.518   0.41 1.516   2.03 2.23 2.13 2.23 2.53
PBEPBEultrafine   3.71     1.816 0.01 0.61 0.01       0.01 0.11 0.11   0.41 0.21            
PBE1PBE 4.21 0.61 0.61 0.11 1.519 0.31 0.61 0.11 0.01 0.61   0.01 0.11 0.11   0.31 0.21            
HSEh1PBE 4.21 2.819 0.61 0.11 1.419 0.31 1.319 0.11 0.01 0.61   0.11 0.01 1.519   0.31 0.21   2.03   2.13 2.13  
TPSSh 4.61 3.21 0.81 0.21 1.819 0.21 1.819 0.11 0.01 2.019   0.11 0.11 2.019   0.41 0.31            
wB97X-D 4.21 2.71 2.119 0.11 1.819 0.11 1.819 0.11 1.919 0.81   1.819 1.819 1.919   0.11 1.919            
B97D3 4.91 2.319 1.11 0.51 1.819 0.21 0.61 0.11 1.919 0.91   0.11 0.01 0.11   0.41 1.919            
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 3.64 2.919 1.719 2.119 1.819 1.419 1.416 1.719 1.419 2.016   1.419 1.519 1.916   1.516 2.115   1.83 1.615 1.93 2.13 2.53
MP2=FULL 3.64 2.916 2.14 1.54 1.719 1.419 1.319 1.419 1.24 2.016   0.41 1.516 2.213   0.51 2.115   1.83 1.615 1.93 2.13 2.53
MP3         1.416   1.719         0.31 0.11 0.01                  
MP3=FULL   2.61 0.01 0.11 1.719 0.81 1.518 0.31 0.21 0.61   0.31 0.11 0.01   0.31 0.21            
MP4   4.74     1.216     2.03 1.24     0.41 0.11 0.11   0.61 0.41   1.83   2.03 2.23  
MP4=FULL   3.21     1.01       0.21       0.11 0.21   0.61              
B2PLYP 3.81 3.11 0.61 0.11 1.719 0.41 0.91 0.11 0.11 1.915   0.21 0.01 1.919   0.41 1.915            
B2PLYP=FULL 3.81 3.11 0.61 0.21 0.51 0.41 0.91 0.21 0.11 0.71   0.21 0.01 0.11   0.41 0.31            
B2PLYP=FULLultrafine 3.91 3.11 0.61 0.21 1.519 0.41 0.91 0.21 0.11 0.71   0.21 0.01 0.11   0.41 0.31            
Configuration interaction CID   4.04 1.84 1.44 1.319     1.57                              
CISD   4.14 1.84 1.54 1.416     1.14                              
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD   2.918 2.04 1.64 1.616 1.14 1.111 1.216 1.417 1.916   0.31 1.310 1.915   0.41 1.915   1.93 2.23 2.13 2.23  
QCISD(T)         1.211     1.84       0.41 0.11 0.11   0.51 0.21       2.13 2.23  
QCISD(T)=FULL         0.91   1.31           0.11 0.21   0.61              
Coupled Cluster CCD   4.14 1.94 1.44 1.518 1.14 1.37 1.57 1.14 1.64   0.31 1.310 1.94   2.24 2.04   1.83   2.03 2.13  
CCSD         1.616     2.03   1.915   0.31 0.11 1.915   0.41 1.915            
CCSD=FULL         1.715         1.815   0.31 0.11 1.915   0.41 1.915            
CCSD(T)   4.53     1.216 1.28 1.94 1.84 1.74 0.41   0.41 0.11 2.04   0.51     1.93 2.23 2.13 2.23  
CCSD(T)=FULL         0.91             0.41 0.11 0.11   0.61     1.93   2.03 2.23  
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 2.019 1.618 2.119 1.618 2.119 2.119
density functional B1B95 1.918 1.618        
B3LYP 2.219 1.718 2.119 1.718 2.119 2.119
wB97X-D 0.11   0.21   0.41 0.41
Moller Plesset perturbation MP2 1.819 1.518 1.819 1.518 1.819 1.819
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.