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Comparison of experiment and theory for aCCCl

Species with coordinate aCCCl
Species Name
NH3NH3 Ammonia Dimer
CH3CCl3 Ethane, 1,1,1-trichloro-
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH3CHClCH3 Propane, 2-chloro-
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CH3COCl Acetyl Chloride
CH3CHClCH2CH3 Butane, 2-chloro-
CH2ClCHClCH3 Propane, 1,2-dichloro-
CH2ClCHCl2 1,1,2-trichloroethane
CHClCCl2 Trichloroethylene
CF2CCl2 difluorodichloroethylene
ClCOClCO Oxalyl chloride
C3H5Cl3 Propane, 1,2,3-trichloro-
C3H5ClO Oxirane, (chloromethyl)-
CH2ClCH2Cl Ethane, 1,2-dichloro-
C6H5Cl chlorobenzene
CH2ClCH2CH2CH3 Butane, 1-chloro-
C2Cl4 Tetrachloroethylene
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CHClCHCl Ethene, 1,2-dichloro-, (E)-
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
CH2ClCH2CH3 Propane, 1-chloro-
CH2CHCHClCH3 1-Butene, 3-chloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH3CCl2CH3 Propane, 2,2-dichloro-
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
C4H6O Furan, 2,5-dihydro-
C2Cl2 dichloroacetylene
C2Cl2+ dichloroacetylene cation
C3H5Cl 1-chloro-1-propene(Z)
C3H5Cl 1-chloro-1-propene(E)
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
hartree fock HF 1.458 2.258 1.658 1.854 1.758 1.758 1.010 1.758 1.756 1.758 1.754 2.058 1.758 1.454 0.72 1.554 1.758 1.823
density functional LSDA 1.858 2.658 1.758 2.058 1.758 1.758 1.758 1.758 1.758 1.758   0.54 1.758 1.758   1.658 0.64  
SVWN   2.458     1.758 0.54 1.858 0.64 0.64 0.94   2.054 0.84 0.64   0.54 0.64  
BLYP 1.758 2.758 1.750 2.258 1.958 1.858 1.858 1.650 1.956 1.858   0.64 1.858 1.858   1.952 0.64  
B1B95 1.756 2.556 1.756 2.156 1.754 1.756 1.758 1.756 1.756 1.756   0.34 1.756 1.756   1.655 1.635  
B3LYP 1.658 2.558 1.758 2.158 1.758 1.758 1.758 1.758 0.76 1.758 1.850 1.958 1.758 1.854   1.528 1.858 1.823
B3LYPultrafine   2.54     1.856 0.34 1.120 0.54       0.44 0.44 1.534   0.54 1.758  
B3PW91 2.211 2.458 1.758 2.058 1.758 1.758 1.549 1.758 0.76 1.758   0.44 1.758 1.758   1.752 0.615  
mPW1PW91 2.111 2.458 1.715 2.058 1.758 1.758 1.757 1.758 1.756 1.758   0.44 1.758 1.528   1.752 0.34  
M06-2X 1.64 1.94 1.546 0.74 1.958 0.34 0.64 0.44 0.44 0.715   0.44 0.34 0.715   0.44 0.715  
PBEPBE 2.311 2.758 1.58 1.18 1.758 1.758 1.758 1.858 1.856 1.555 1.850 0.54 1.758 1.755   0.54 0.921  
PBEPBEultrafine   3.14     1.854 0.54 0.34 0.64       0.54 0.74 0.64   0.54 0.54  
PBE1PBE 1.74 0.94 0.94 0.64 2.058 0.34 0.54 0.44 0.44 0.34   0.44 0.34 0.34   0.44 0.34  
HSEh1PBE 1.74 2.358 1.04 0.64 1.954 0.34 1.958 0.44 0.44 0.44   0.44 0.34 2.058   0.44 0.34  
TPSSh 2.04 2.74 1.34 0.64 1.858 0.34 1.858 0.44 0.44 1.958   0.44 0.54 1.858   0.44 0.44  
wB97X-D 1.44 2.04 1.858 0.84 1.958 0.54 1.958 0.54 1.958 0.44   1.958 1.958 1.958   0.54 1.958  
B97D3 3.32 2.156 2.22 0.72 2.056 0.52 0.02 0.62 2.056 0.92   0.52 0.82 0.62   0.42 2.056  
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
Moller Plesset perturbation MP2 2.211 2.358 1.758 1.958 1.858 1.758 2.058 1.858 1.756 0.931   1.354 1.658 1.542   0.925 1.535 1.620
MP2=FULL 1.38 2.228 1.815 1.915 1.658 1.350 1.550 1.658 0.66 0.817   0.24 1.528 1.537   0.36 0.815 1.523
MP3         1.754   1.858         0.74 0.44 0.54        
MP3=FULL   1.44 0.34 1.44 1.858 0.94 1.742 0.74 0.74 0.34   0.84 0.44 0.64   0.52 0.42  
MP4   2.611     1.824       0.44     0.34 0.54 0.44   0.52 0.42  
MP4=FULL   2.94     0.34       0.44       0.54 0.44   0.42 0.32  
B2PLYP 1.74 2.54 1.14 0.64 1.954 0.34 0.64 0.44 0.44 0.615   0.44 0.44 1.958   0.44 0.615  
B2PLYP=FULL 1.74 2.54 1.14 0.64 0.34 0.34 0.64 0.44 0.44 0.44   0.44 0.44 0.34   0.44 0.34  
B2PLYP=FULLultrafine 1.74 2.54 1.14 0.64 1.752 0.34 0.64 0.44 0.44 0.44   0.44 0.44 0.34   0.44 0.34  
Configuration interaction CID   1.310 0.810 1.210 1.450     2.013                    
CISD   1.410 0.810 1.210 1.450     2.013                    
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
Quadratic configuration interaction QCISD 0.02 2.140 1.813 1.915 1.631 1.915 0.912 1.528 0.935 0.617   0.64 0.38 0.617   0.62 0.713  
QCISD(T)         0.78     0.44       0.54 0.24 0.34   0.52 0.42  
QCISD(T)=FULL         0.64   1.04           0.24 0.34   0.52 0.32  
Coupled Cluster CCD 0.02 1.915 1.715 2.015 1.547 1.915 1.08 1.815 0.76 0.68   0.74 0.48 0.54   0.62 0.52  
CCSD         0.719         0.615   0.74 0.34 0.615   0.54 0.713  
CCSD=FULL         0.815         0.615   0.74 0.34 0.715   0.52 0.713  
CCSD(T)         1.625 0.76 1.42 0.44 0.42 0.12   0.54 0.24 0.26   0.52 0.42  
CCSD(T)=FULL         0.74             0.54 0.24 0.42   0.52 0.32  
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

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 1.754 1.758 1.754 1.454 2.058 2.058
density functional B1B95 2.054 1.854        
B3LYP 2.058 1.858 2.058 1.858 2.158 2.158
wB97X-D 0.74 0.34 0.84 0.44 0.74 0.74
Moller Plesset perturbation MP2 2.358 1.454 2.658 1.654 1.958 1.958
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.