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Comparison of experiment and theory for rCCl

Species with coordinate rCCl
Species Name
NH3NH3 Ammonia Dimer
CCl4 Carbon tetrachloride
CHCl3 Chloroform
CH3CCl3 Ethane, 1,1,1-trichloro-
CH3Cl Methyl chloride
CH3CH2Cl Ethyl chloride
CH2CHCl Ethene, chloro-
CH2Cl2 Methylene chloride
CH3CHClCH3 Propane, 2-chloro-
CH3CHCl2 Ethane, 1,1-dichloro-
CH2CCl2 Ethene, 1,1-dichloro-
CH3COCl Acetyl Chloride
CCl2O Phosgene
CHF2Cl difluorochloromethane
CBrCl3 Methane, bromotrichloro-
CFCl3 Trichloromonofluoromethane
CF2Cl2 difluorodichloromethane
CF3Cl Methane, chlorotrifluoro-
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)-
ClCN chlorocyanogen
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
CH2ClCH2CH3 Propane, 1-chloro-
CH2CHCHClCH3 1-Butene, 3-chloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
HCCCl Chloroacetylene
CH2FCl fluorochloromethane
CHFClBr fluorochlorobromomethane
CH3CCl2CH3 Propane, 2,2-dichloro-
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
CCl2 dichloromethylene
CCl carbon monochloride
CH2Cl chloromethyl radical
C2Cl2 dichloroacetylene
C3H5Cl 1-chloro-1-propene(Z)
C3H5Cl 1-chloro-1-propene(E)
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 15 0.109
PM3 76 0.062
PM6 80 0.068
composite G2 60 0.052
G3 84 0.044
G3B3 83 0.052
G3MP2 1 0.031
G4 80 0.048
CBS-Q 71 0.048

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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 84 0.071 84 0.105 84 0.046 84 0.088 214 0.035 84 0.044 83 0.033 84 0.045 84 0.045 84 0.044 69 0.010 84 0.035 84 0.046 81 0.045 15 0.103 84 0.046 81 0.045 7 0.150 2 0.017 49 0.009 1 0.003   11 0.011
ROHF   4 0.172 4 0.053 2 0.097 4 0.029 4 0.029 4 0.027 4 0.030 2 0.031       4 0.035 4 0.022 2 0.021 2 0.035 2 0.025 2 0.021   1 0.018      
density functional LSDA 83 0.087 84 0.092 84 0.048 83 0.084 83 0.047 84 0.047 84 0.046 83 0.047 84 0.047 84 0.047   8 0.008 84 0.047 84 0.048   84 0.046 10 0.013   1 0.023 1 0.022 1 0.015 1 0.024  
SVWN   77 0.087     76 0.036 8 0.010 77 0.036 8 0.009 8 0.009 8 0.014   76 0.037 8 0.009 8 0.012   8 0.007 8 0.012            
BLYP 82 0.121 84 0.148 77 0.081 84 0.133 160 0.068 84 0.068 84 0.067 77 0.070 84 0.069 84 0.062   8 0.054 84 0.069 84 0.063   68 0.057 5 0.048   1 0.031 1 0.022 1 0.039 1 0.032  
B1B95 84 0.088 84 0.099 84 0.049 84 0.091 80 0.046 84 0.046 84 0.045 84 0.046 84 0.046 84 0.045   8 0.010 84 0.046 84 0.045   83 0.046 53 0.072   1 0.014 1 0.009 1 0.006 1 0.012  
B3LYP 84 0.101 84 0.123 84 0.059 84 0.108 84 0.052 84 0.052 84 0.051 84 0.053 20 0.091 84 0.049 65 0.020 84 0.044 84 0.054 82 0.050 6 0.161 53 0.062 84 0.057 7 0.149 2 0.012 49 0.018 1 0.018 1 0.011 11 0.032
B3LYPultrafine   8 0.114     84 0.052 8 0.025 38 0.026 8 0.027       8 0.030 8 0.029 52 0.024   8 0.028 79 0.038            
B3PW91 22 0.114 84 0.110 84 0.051 84 0.095 84 0.046 84 0.047 76 0.048 84 0.047 20 0.090 84 0.045   8 0.018 84 0.048 84 0.045   68 0.021 29 0.030   1 0.005 1 0.001 1 0.003 1 0.005  
mPW1PW91 24 0.107 84 0.104 28 0.077 84 0.090 84 0.045 84 0.045 83 0.045 84 0.046 84 0.046 84 0.045   8 0.013 84 0.046 51 0.057   76 0.015 10 0.006   1 0.010 1 0.004 1 0.001 1 0.009  
M06-2X 11 0.074 11 0.083 78 0.058 11 0.065 80 0.060 11 0.010 11 0.009 11 0.010 11 0.010 35 0.026   8 0.014 11 0.012 35 0.026   11 0.012 32 0.027   1 0.006 1 0.001 1 0.000 1 0.006  
PBEPBE 22 0.124 84 0.124 19 0.094 19 0.126 84 0.052 84 0.053 84 0.051 84 0.052 84 0.052 81 0.049 64 0.019 8 0.031 84 0.053 82 0.050   13 0.026 43 0.024   2 0.009 3 0.004 1 0.012 1 0.006 11 0.034
PBEPBEultrafine   8 0.118     117 0.032 8 0.027 8 0.024 8 0.028       8 0.031 8 0.029 8 0.021   8 0.027 8 0.021            
PBE1PBE 8 0.081 8 0.016 8 0.016 8 0.068 80 0.034 8 0.009 8 0.007 8 0.009 8 0.009 8 0.010   8 0.012 8 0.011 8 0.007   8 0.010 8 0.007            
HSEh1PBE 11 0.083 80 0.093 11 0.018 11 0.069 76 0.035 11 0.008 80 0.034 11 0.008 11 0.008 11 0.008   8 0.013 11 0.011 80 0.034   11 0.010 10 0.010   1 0.011 1 0.005 1 0.003 1 0.010  
TPSSh 5 0.116 8 0.111 8 0.034 8 0.087 83 0.058 8 0.021 83 0.058 8 0.021 5 0.025 81 0.058   8 0.026 8 0.024 83 0.057   8 0.023 8 0.015            
wB97X-D 5 0.100 5 0.096 83 0.059 5 0.070 83 0.057 5 0.017 83 0.057 5 0.018 83 0.057 5 0.016   83 0.058 83 0.057 83 0.057   5 0.020 83 0.057            
B97D3 3 0.155 81 0.098 3 0.060 3 0.118 81 0.062 3 0.041 3 0.035 3 0.043 81 0.061 3 0.041   3 0.046 3 0.044 3 0.035   3 0.040 81 0.060            
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 22 0.109 84 0.133 84 0.052 84 0.113 193 0.047 81 0.045 191 0.030 157 0.052 88 0.043 63 0.054   84 0.035 84 0.045 95 0.051 3 0.006 54 0.057 60 0.042 2 0.007 2 0.009 45 0.008 1 0.002 1 0.011 22 0.023
MP2=FULL 20 0.116 51 0.143 27 0.078 27 0.128 118 0.046 77 0.046 81 0.045 84 0.044 24 0.081 43 0.065   8 0.013 55 0.055 64 0.063 3 0.010 27 0.077 40 0.024 1 0.008 2 0.009 48 0.011 1 0.004 1 0.015 11 0.022
ROMP2 2 0.086 2 0.029 2 0.029 2 0.107 2 0.009 2 0.007 2 0.006 2 0.009 2 0.008 2 0.005     2 0.017 2 0.002   2 0.022              
MP3         80 0.045   83 0.056         8 0.016 8 0.019 8 0.009                  
MP3=FULL   5 0.126 5 0.029 5 0.096 83 0.056 5 0.009 71 0.039 5 0.010 5 0.010 5 0.008   8 0.016 8 0.018 8 0.008   3 0.025 3 0.006            
MP4   26 0.162     50 0.058     3 0.019 17 0.094     8 0.025 8 0.027 20 0.015   6 0.029 4 0.016   1 0.001 1 0.006 1 0.008 1 0.000  
MP4=FULL   8 0.145     8 0.014       8 0.016       8 0.025 8 0.010   6 0.027 3 0.007            
B2PLYP 8 0.095 8 0.118 8 0.031 8 0.093 97 0.037 8 0.016 9 0.015 8 0.018 8 0.018 32 0.030   8 0.023 8 0.023 104 0.054   8 0.024 32 0.030            
B2PLYP=FULL 8 0.095 9 0.118 8 0.031 8 0.093 9 0.018 8 0.016 9 0.015 8 0.018 8 0.018 8 0.014   8 0.023 8 0.023 8 0.012   8 0.023 8 0.011            
B2PLYP=FULLultrafine 5 0.109 5 0.128 5 0.036 5 0.095 64 0.020 5 0.019 5 0.016 5 0.022 5 0.022 5 0.018   5 0.027 5 0.027 5 0.015   5 0.026 5 0.014            
Configuration interaction CID   22 0.142 22 0.082 22 0.123 77 0.046     28 0.075                              
CISD   22 0.145 22 0.083 22 0.125 77 0.046     25 0.079                              
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   80 0.139 26 0.080 27 0.135 81 0.049 27 0.077 34 0.068 51 0.056 66 0.014 41 0.026   8 0.020 34 0.070 51 0.024   13 0.026 33 0.028   2 0.012 3 0.007 1 0.007 1 0.003  
QCISD(T)         27 0.017     12 0.019       8 0.024 15 0.028 15 0.015   6 0.029 4 0.016       1 0.010 1 0.001  
QCISD(T)=FULL         8 0.013   8 0.012           8 0.024 8 0.009   6 0.027 3 0.007            
Coupled Cluster CCD   27 0.147 27 0.078 27 0.128 122 0.047 27 0.076 28 0.074 34 0.068 17 0.011 17 0.012   8 0.017 33 0.070 20 0.009   14 0.023 10 0.011   2 0.011 1 0.005 1 0.004 1 0.006  
CCSD         68 0.023     3 0.018   29 0.029   8 0.019 13 0.022 37 0.026   8 0.024 28 0.029            
CCSD=FULL         32 0.028         29 0.028   8 0.018 8 0.020 32 0.026   6 0.023 30 0.027            
CCSD(T)   2 0.126     59 0.018 13 0.018 5 0.012 8 0.020 5 0.016 3 0.019 2 0.004 8 0.023 13 0.026 22 0.017   11 0.029 4 0.014   2 0.013 2 0.008 1 0.010 1 0.000  
CCSD(T)=FULL         14 0.013             8 0.022 14 0.024 12 0.009   11 0.027 4 0.007   2 0.012 1 0.002 1 0.008 2 0.005  
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 Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 84 0.088 80 0.047 84 0.087 80 0.047 84 0.085 84 0.090
density functional B1B95 69 0.091 68 0.028        
B3LYP 84 0.116 80 0.061 84 0.114 80 0.060 84 0.105 84 0.108
wB97X-D 5 0.079 4 0.024 5 0.078 4 0.024 5 0.070 5 0.075
Moller Plesset perturbation MP2 84 0.117 80 0.048 84 0.116 80 0.048 84 0.111 84 0.120
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.