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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
CH2BrCl Methane, bromochloro-
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
CFCl chlorofluoromethylene
C2H2ClF 1-chloro-1-fluoroethylene
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 21 0.032
PM3 83 0.041
PM6 86 0.051
composite G2 66 0.013
G3 90 0.013
G3B3 89 0.031
G3MP2 1 0.031
G4 85 0.022
CBS-Q 77 0.014

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 Def2TZVPP 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 90 0.060 90 0.100 90 0.022 90 0.079 220 0.012 90 0.013 89 0.013 90 0.014 90 0.014 90 0.012 72 0.010 90 0.018 88 0.035 90 0.017 87 0.012 17 0.011 90 0.018 87 0.012 9 0.012 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 24 0.090 20 0.094 25 0.033 24 0.088 32 0.016 33 0.016 33 0.012 32 0.013 33 0.013 33 0.015 3 0.011 6 0.021 1 0.011 33 0.015 33 0.013   33 0.012 16 0.014     1 0.022      
BLYP 88 0.118 90 0.148 83 0.073 90 0.130 167 0.055 90 0.056 90 0.054 83 0.057 90 0.057 90 0.049 3 0.051 14 0.061 1 0.036 90 0.057 90 0.049   72 0.058 9 0.054   1 0.031 1 0.022 1 0.039 1 0.032  
B1B95 90 0.081 1 0.030 90 0.026 90 0.081 86 0.013 90 0.014 90 0.012 90 0.013 90 0.014 90 0.011 3 0.011 14 0.017 1 0.000 90 0.016 90 0.010   89 0.014 60 0.021   1 0.014 1 0.009 1 0.006 1 0.012  
B3LYP 90 0.096 90 0.120 90 0.045 90 0.103 90 0.032 90 0.032 90 0.030 90 0.032 26 0.032 90 0.026 68 0.020 90 0.033 88 0.038 90 0.034 88 0.026 8 0.022 59 0.033 90 0.037 9 0.020 2 0.012 49 0.018 1 0.018 1 0.011 11 0.032
B3LYPultrafine   13 0.133     90 0.032 13 0.033 43 0.027 13 0.033   1 0.030 3 0.028 13 0.035 1 0.018 14 0.036 57 0.024   14 0.034 84 0.022            
B3PW91 28 0.091 90 0.105 90 0.032 90 0.088 90 0.020 90 0.020 82 0.018 90 0.019 26 0.019 90 0.015 3 0.018 14 0.024 1 0.007 90 0.022 90 0.014   72 0.021 34 0.028   1 0.005 1 0.001 1 0.003 1 0.005  
mPW1PW91 30 0.084 90 0.099 34 0.031 90 0.081 90 0.015 90 0.015 89 0.013 90 0.014 90 0.015 90 0.012 3 0.013 14 0.020 1 0.003 90 0.017 57 0.010   82 0.016 16 0.012   1 0.010 1 0.004 1 0.001 1 0.009  
M06-2X 17 0.079 17 0.099 94 0.073 17 0.076 86 0.050 17 0.017 17 0.014 17 0.016 17 0.016 42 0.026 3 0.016 14 0.019 1 0.005 17 0.018 42 0.025   17 0.016 39 0.025   1 0.006 1 0.001 1 0.000 1 0.006  
PBEPBE 28 0.106 90 0.122 25 0.052 25 0.105 90 0.033 90 0.033 90 0.031 90 0.032 90 0.032 87 0.026 67 0.020 14 0.038 88 0.038 90 0.034 88 0.025   19 0.031 49 0.025   2 0.009 3 0.004 1 0.012 1 0.006 11 0.034
PBEPBEultrafine   13 0.136     122 0.033 13 0.036 13 0.030 13 0.035   1 0.028 3 0.031 13 0.037 1 0.016 14 0.037 14 0.028   14 0.034 14 0.027            
PBE1PBE 14 0.087 1 0.031 14 0.031 14 0.082 86 0.015 14 0.018 14 0.013 14 0.016 14 0.016 14 0.017 3 0.012 14 0.018 1 0.001 14 0.018 14 0.013   14 0.015 14 0.012            
HSEh1PBE 17 0.088 87 0.138 17 0.030 17 0.081 82 0.016 17 0.017 87 0.100 17 0.015 17 0.016 17 0.015 3 0.013 14 0.019 1 0.002 17 0.017 87 0.099   17 0.015 16 0.013   1 0.011 1 0.005 1 0.003 1 0.010  
TPSSh 9 0.123 13 0.131 13 0.049 13 0.101 89 0.041 13 0.030 88 0.040 13 0.028 9 0.033 87 0.039 3 0.025 13 0.032 1 0.014 13 0.031 88 0.038 2 0.036 13 0.028 13 0.021 2 0.034          
wB97X-D 9 0.107 9 0.114 89 0.042 9 0.083 89 0.037 9 0.025 89 0.037 9 0.024 89 0.037 9 0.023 3 0.018 89 0.038 1 0.009 89 0.037 89 0.036 2 0.027 9 0.025 89 0.036 2 0.025          
B97D3 6 0.163 86 0.096 6 0.080 6 0.133 86 0.046 6 0.053 86 0.044 6 0.051 86 0.045 6 0.051 89 0.038 6 0.052 1 0.019 6 0.052 86 0.042 2 0.050 6 0.046 86 0.078 2 0.047          
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 Def2TZVPP 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 28 0.087 90 0.130 90 0.035 90 0.108 199 0.025 87 0.010 196 0.008 164 0.027 94 0.010 70 0.020 3 0.006 90 0.016 88 0.035 90 0.018 100 0.010 5 0.009 60 0.022 67 0.020 4 0.009 2 0.009 45 0.008 1 0.002 1 0.011 22 0.023
MP2=FULL 26 0.092 57 0.138 33 0.037 33 0.112 123 0.010 83 0.010 87 0.009 90 0.009 30 0.010 50 0.023 3 0.004 14 0.015 1 0.001 61 0.017 69 0.011 5 0.009 33 0.021 47 0.022 3 0.007 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         86 0.013   89 0.035       3 0.012 13 0.019 1 0.008 13 0.023 13 0.014                  
MP3=FULL   9 0.148 9 0.042 9 0.111 89 0.035 9 0.014 76 0.037 9 0.014 9 0.014 9 0.014 3 0.007 13 0.018 1 0.006 13 0.021 13 0.012   7 0.028 6 0.010            
MP4   32 0.155     56 0.020     3 0.019 22 0.019   3 0.020 14 0.027 1 0.015 14 0.030 25 0.018   12 0.033 8 0.021   1 0.001 1 0.006 1 0.008 1 0.000  
MP4=FULL   14 0.160     14 0.019       13 0.020   3 0.015   1 0.012 14 0.029 13 0.016   10 0.032 5 0.016            
B2PLYP 13 0.101 13 0.136 13 0.044 13 0.105 103 0.025 13 0.023 14 0.018 13 0.023 13 0.023 38 0.030 3 0.020 13 0.027 1 0.013 13 0.028 110 0.037   13 0.027 38 0.029            
B2PLYP=FULL 13 0.101 14 0.135 13 0.044 13 0.105 14 0.023 13 0.023 14 0.018 13 0.023 13 0.023 13 0.021 3 0.018 13 0.026 1 0.012 13 0.027 13 0.017   13 0.026 13 0.015            
B2PLYP=FULLultrafine 9 0.115 9 0.149 9 0.051 9 0.111 68 0.021 9 0.027 9 0.020 9 0.027 9 0.027 9 0.025 3 0.018 9 0.031 1 0.012 9 0.032 9 0.020   9 0.030 9 0.018            
Configuration interaction CID   28 0.127 28 0.030 28 0.100 83 0.011     34 0.010     3 0.004   1 0.000 1 0.017 1 0.004                  
CISD   28 0.131 28 0.031 28 0.103 83 0.011     31 0.010     3 0.005   1 0.000 1 0.018 1 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 Def2TZVPP 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   86 0.137 32 0.044 33 0.122 88 0.023 33 0.018 40 0.013 57 0.017 72 0.015 48 0.026 3 0.015 14 0.023 1 0.010 40 0.027 58 0.024   19 0.028 37 0.027   2 0.012 3 0.007 1 0.007 1 0.003  
QCISD(T)         33 0.018     15 0.023     3 0.020 14 0.027 1 0.014 21 0.030 20 0.018   11 0.035 9 0.021       1 0.010 1 0.001  
QCISD(T)=FULL         13 0.018   13 0.014       2 0.017   1 0.012 13 0.028 11 0.015 2 0.022 9 0.033 5 0.016 1 0.027          
QCISD(TQ)         1 0.044   1 0.027       1 0.027     1 0.059 1 0.042   1 0.054              
QCISD(TQ)=FULL         1 0.041   1 0.025             1 0.057     1 0.052              
Coupled Cluster CCD   33 0.138 33 0.039 33 0.113 129 0.018 33 0.016 34 0.009 40 0.015 23 0.013 23 0.015 3 0.012 14 0.020 1 0.008 39 0.024 26 0.012   20 0.025 15 0.014   2 0.011 1 0.005 1 0.004 1 0.006  
CCSD         75 0.023     3 0.018   34 0.029 3 0.014 14 0.021 1 0.009 19 0.024 44 0.025 2 0.019 14 0.027 33 0.028 2 0.019          
CCSD=FULL         39 0.027         34 0.026 3 0.008 14 0.020 1 0.006 14 0.023 39 0.025 2 0.015 12 0.026 34 0.026 1 0.018          
CCSD(T)   2 0.126     65 0.018 16 0.021 8 0.016 12 0.022 8 0.023 6 0.029 5 0.015 14 0.026 1 0.014 19 0.028 27 0.019 2 0.026 16 0.033 8 0.020 2 0.025 2 0.013 2 0.008 1 0.010 1 0.000  
CCSD(T)=FULL         20 0.017           3 0.014 13 0.025 1 0.011 20 0.027 15 0.013 2 0.021 15 0.029 6 0.014 1 0.026 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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       11 0.011 90 0.080 85 0.021 90 0.078 85 0.021 90 0.076 90 0.082
density functional B1B95         69 0.091 68 0.028        
B3LYP       11 0.032 90 0.112 85 0.046 90 0.109 85 0.045 90 0.099 90 0.102
PBEPBE       11 0.034            
wB97X-D         9 0.092 7 0.033 9 0.086 7 0.032 9 0.081 9 0.085
Moller Plesset perturbation MP2       22 0.023 90 0.113 85 0.024 90 0.111 85 0.023 90 0.106 90 0.116
MP2=FULL       11 0.022            
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.