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Comparison of experiment and theory for aClCCl

Species with coordinate aClCCl
Species Name
CCl4 Carbon tetrachloride
CCl4+ Carbon tetrachloride cation
CHCl3 Chloroform
CH3CCl3 Ethane, 1,1,1-trichloro-
CH2Cl2 Methylene chloride
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CCl2O Phosgene
CBrCl3 Methane, bromotrichloro-
CFCl3 Trichloromonofluoromethane
CF2Cl2 difluorodichloromethane
CH2ClCHCl2 1,1,2-trichloroethane
CF2CCl2 difluorodichloroethylene
C2Cl4 Tetrachloroethylene
CH3CCl2CH3 Propane, 2,2-dichloro-
CCl2- dichloromethylene anion
CCl2 dichloromethylene
CCl2+ dichloromethylene cation
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 cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 20.629 20.329 20.529 20.429 20.629 20.629 0.510 20.529 20.529 20.529 22.125 20.529 20.529 20.529 0.92 20.529 21.626 23.023 0.310
density functional LSDA 20.829 20.429 20.629 20.529 20.729 20.729 20.729 20.729 20.729 20.629   0.51 20.729 20.629   20.629 0.31    
SVWN   21.626     21.926 0.11 21.926 0.71 0.71 0.11   21.028 0.11 0.31   0.51 0.31    
BLYP 20.829 20.429 21.327 20.429 20.829 20.629 20.629 21.327 20.629 20.629   1.21 20.629 20.629   21.726 1.11    
B1B95 20.729 20.329 20.629 20.429 20.629 20.629 20.629 20.629 20.629 20.629   0.91 20.629 20.629   20.529 27.017    
B3LYP 20.729 20.329 20.529 20.429 20.629 20.629 20.629 20.629 0.74 20.629 22.125 20.629 20.629 20.928   29.514 20.729 23.123 0.310
B3LYPultrafine   0.81     20.629 0.91 0.86 1.31       1.21 0.91 27.716   1.31 21.826    
B3PW91 49.85 20.429 20.629 20.429 20.629 20.629 21.427 20.629 0.64 20.629   1.11 20.629 20.629   21.726 1.29    
mPW1PW91 49.85 20.429 45.16 20.529 20.629 20.629 20.629 20.629 20.629 20.629   1.11 20.629 30.713   20.529 0.91    
M06-2X 1.44 1.34 20.729 0.84 20.629 0.44 0.54 0.64 0.64 1.012   1.01 0.44 1.012   0.54 1.19    
PBEPBE 49.95 20.429 0.14 0.84 20.729 20.729 20.729 20.629 20.629 0.828 22.225 1.01 20.629 20.629   0.54 0.810   0.410
PBEPBEultrafine   0.61     23.223 0.71 0.91 1.11       1.01 0.61 0.81   1.11 0.81    
PBE1PBE 0.81 0.31 0.31 1.71 20.629 0.81 1.01 1.11 1.11 0.71   1.01 0.71 0.81   1.11 0.91    
HSEh1PBE 1.64 20.429 0.14 0.94 21.427 0.44 20.629 0.64 0.64 0.44   1.11 0.44 20.629   0.64 1.02    
TPSSh 0.81 0.81 0.21 1.71 20.829 0.81 20.829 1.11 1.11 20.729   1.01 0.71 20.729   1.11 0.91    
wB97X-D 1.01 1.31 20.729 1.91 20.829 1.11 20.829 1.41 20.729 1.01   20.729 20.829 20.729   1.41 20.729    
B97D3   21.228     21.228       21.228               21.128    
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 cc-pV(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 49.75 20.329 20.529 20.429 20.829 21.826 21.826 20.829 20.729 1.015   20.629 20.629 21.427   0.519 23.223 24.820 0.310
MP2=FULL 1.44 30.313 45.06 44.86 20.729 21.427 21.427 20.729 0.310 1.112   0.61 25.519 22.724   0.212 0.915 23.123 0.310
MP3         20.629   20.829         0.91 0.81 0.91          
MP3=FULL   0.91 0.61 2.01 20.729 0.91 21.128 1.11 1.11 0.81   0.91 0.81 0.91   1.01 0.71    
MP4   44.66     30.813       0.54     0.71 0.61 0.311   0.91 0.71    
MP4=FULL   0.71     0.71       0.91       0.61 0.81   0.91 0.61    
B2PLYP 0.71 0.61 0.21 1.71 22.724 0.81 0.91 1.11 1.11 1.29   1.01 0.71 21.926   1.11 1.29    
B2PLYP=FULL 0.71 0.61 0.21 1.71 0.81 0.81 0.91 1.11 1.11 0.71   1.01 0.71 0.91   1.11 0.91    
B2PLYP=FULLultrafine 0.71 0.71 0.31 1.71 24.820 0.81 0.91 1.11 1.11 0.71   1.01 0.71 0.91   1.11 0.91    
Configuration interaction CID   1.75 0.45 1.05 21.427     45.36                      
CISD   1.85 0.45 1.05 22.624     45.36                      
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 cc-pV(T+d)Z Sadlej_pVTZ
Quadratic configuration interaction QCISD   21.426 45.06 44.86 24.820 45.36 0.512 30.813 0.626 1.012   1.01 0.413 0.818   0.65 1.29    
QCISD(T)         0.67     0.91       0.81 0.55 0.65   1.01 0.81    
QCISD(T)=FULL         0.71   0.61           0.61 0.81   0.91 0.61    
Coupled Cluster CCD   44.56 45.06 44.86 21.527 45.36 0.412 32.112 0.64 0.54   1.01 0.413 0.411   0.65 0.92    
CCSD         0.822         1.29   1.01 0.44 1.012   1.11 1.29    
CCSD=FULL         1.19         1.29   1.01 0.81 1.29   1.11 1.19    
CCSD(T)         22.225 1.02   0.91       0.81 0.34 0.46   0.54 0.81    
CCSD(T)=FULL         0.54             0.81 0.34 0.54   0.54 0.61    
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 cc-pV(T+d)Z 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 20.429 21.726 20.429 21.726 20.429 20.429
density functional B1B95 22.125 22.225        
B3LYP 20.529 21.726 20.529 21.726 20.429 20.429
wB97X-D 1.61 0.81 1.71 1.11 1.81 1.81
Moller Plesset perturbation MP2 20.529 21.826 20.529 21.726 20.429 20.429
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.