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Comparison of experiment and theory for rLiCl

18 10 23 14 56
Species with coordinate rLiCl
Species Name
LiCl lithium chloride
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 1 0.040
PM3 2 0.224
PM6 2 0.658
composite G2 1 0.051
G3 1 0.051
G3B3 1 0.040
G3MP2 1 0.051
G4 2 0.019
CBS-Q 1 0.051

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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1 0.088 1 0.092 1 0.070 1 0.097 2 0.020 1 0.051 1 0.045 1 0.016 1 0.016 1 0.032 1 0.014 2 0.035 1 0.059 1 0.017 1 0.016 1 0.047 1 0.018 1 0.017 1 0.017 1 0.017 1 0.052   1 0.040 2 0.031
density functional LSDA 1 0.094 1 0.055 1 0.037 1 0.057 1 0.018 1 0.018 1 0.016 1 0.015 1 0.015 1 0.004   1 0.016 1 0.026 1 0.017   1 0.011 1 0.017   1 0.018 1 0.018 1 0.021 1 0.019    
BLYP 1 0.076 1 0.072 1 0.055 1 0.077 2 0.049 1 0.041 1 0.043 1 0.014 1 0.014 1 0.021 1 0.011 1 0.041 1 0.046 1 0.012   1 0.044 1 0.013   1 0.011 1 0.012 1 0.043 1 0.010 1 0.032 1 0.013
B1B95 1 0.082 1 0.052 1 0.052 1 0.076 1 0.035 1 0.035 1 0.034 1 0.003 1 0.003 1 0.016 1 0.000 1 0.030 1 0.043 1 0.002   1 0.033 1 0.020   1 0.002 1 0.002 1 0.037 1 0.000   1 0.002
B3LYP 1 0.086 1 0.067 1 0.048 1 0.072 1 0.034 1 0.034 1 0.033 1 0.004 1 0.004 1 0.014 1 0.001 2 0.024 1 0.040 1 0.003 1 0.000 1 0.034 1 0.004 1 0.001 1 0.002 1 0.003 1 0.036 1 0.001 1 0.024 1 0.003
B3LYPultrafine   1 0.068     1 0.034 1 0.034 1 0.034 1 0.004   1 0.014 1 0.001 1 0.032 1 0.040 1 0.003   1 0.034 2 0.018   1 0.002 1 0.003 1 0.036 1 0.001 1 0.024 1 0.003
B3PW91 1 0.081 1 0.079 1 0.059 1 0.081 1 0.040 1 0.040 1 0.036 1 0.006 1 0.006 1 0.020 1 0.003 1 0.037 1 0.048 1 0.006   1 0.038 1 0.006   1 0.005 1 0.006 1 0.044 1 0.004 1 0.028 1 0.006
mPW1PW91 1 0.084 1 0.075 1 0.056 1 0.079 1 0.037 1 0.037 1 0.033 1 0.002 1 0.002 1 0.017 1 0.001 1 0.033 1 0.045 1 0.002   1 0.035 1 0.002   1 0.001 1 0.002 1 0.040 1 0.000 1 0.025 1 0.002
M06-2X 1 0.092 1 0.067 2 0.033 1 0.071 2 0.026 1 0.031 1 0.028 1 0.000 1 0.000 1 0.012 2 0.050 1 0.025 1 0.039 1 0.001   1 0.028 1 0.001   1 0.002 1 0.002 1 0.034 1 0.000 1 0.021 1 0.002
PBEPBE 1 0.077 1 0.076 1 0.057 1 0.079 1 0.040 1 0.040 1 0.040 1 0.008 1 0.008 1 0.020 1 0.005 1 0.037 1 0.047 1 0.007   1 0.040 1 0.007   1 0.006 1 0.007 1 0.043 1 0.005 1 0.029 1 0.007
PBEPBEultrafine   1 0.075     1 0.040 1 0.040 1 0.040 1 0.008   1 0.020 1 0.005 1 0.036 1 0.047 1 0.007   1 0.040 1 0.007   1 0.006 1 0.007 1 0.043 1 0.005 1 0.029 1 0.007
PBE1PBE 1 0.086 1 0.053 1 0.053 1 0.076 2 0.025 1 0.035 1 0.032 1 0.000 1 0.000 1 0.014 1 0.003 1 0.030 1 0.043 1 0.000   1 0.032 1 0.000   1 0.001 1 0.001 1 0.038 1 0.002 1 0.022 1 0.000
HSEh1PBE 1 0.085 2 0.053 1 0.054 1 0.076 2 0.026 1 0.036 2 0.028 1 0.001 1 0.001 1 0.015 1 0.002 1 0.031 1 0.043 2 0.030   1 0.033 1 0.001   1 0.000 1 0.001 1 0.038 1 0.001 1 0.024 1 0.001
TPSSh 1 0.080 1 0.077 1 0.058 1 0.080 2 0.049 1 0.040 2 0.054 1 0.005 1 0.005 2 0.050 1 0.002 1 0.036 1 0.047 2 0.054 1 0.003 1 0.038 1 0.006 1 0.004 1 0.004 1 0.005 1 0.042 1 0.003 1 0.028 1 0.005
wB97X-D 1 0.073 1 0.095 2 0.058 1 0.100 2 0.049 1 0.056 2 0.053 1 0.025 2 0.045 1 0.036 1 0.022 2 0.050 2 0.058 2 0.046 1 0.020 1 0.056 2 0.052 1 0.021 1 0.023 1 0.024     1 0.048 1 0.024
B97D3 1 0.060 2 0.075 1 0.074 1 0.097 2 0.046 1 0.058 2 0.042 1 0.030 2 0.021 1 0.040 2 0.028 2 0.046 1 0.064 2 0.020 1 0.026 1 0.059 2 0.027 1 0.028 1 0.028 1 0.029     1 0.051 2 0.037
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.089 1 0.099 1 0.068 1 0.109 2 0.050 1 0.047 1 0.041 2 0.056 1 0.002 1 0.040 1 0.021 2 0.029 1 0.062 1 0.022 1 0.021 1 0.065 1 0.036 1 0.024 2 0.024 1 0.027 1 0.053 1 0.020 1 0.056 1 0.028
MP2=FULL 1 0.066 1 0.099 1 0.067 1 0.109 1 0.046 1 0.043 1 0.035 1 0.004 1 0.004 1 0.017 1 0.007 1 0.040 1 0.060 1 0.022 1 0.003 1 0.030 1 0.007 1 0.001 2 0.032 1 0.005 1 0.050 1 0.009 1 0.014 1 0.004
MP3         1 0.046   2 0.049       1 0.018 1 0.039 1 0.060 1 0.019         1 0.019 1 0.024 1 0.051 1 0.017 1 0.054 1 0.024
MP3=FULL   1 0.099 1 0.067 1 0.109 2 0.049 1 0.041 2 0.056 1 0.007 1 0.007 1 0.013 1 0.004 1 0.039 1 0.058 1 0.005   1 0.025 1 0.003   1 0.004 1 0.002 1 0.048 1 0.006 1 0.006 1 0.000
MP4   2 0.080     2 0.034     1 0.002 2 0.038   1 0.021 1 0.042 1 0.063 1 0.021   1 0.066 1 0.028   1 0.021 1 0.027 1 0.054 1 0.019 1 0.058 1 0.028
MP4=FULL   1 0.101     1 0.044       1 0.004   1 0.007   1 0.060 1 0.007   1 0.028 1 0.006   1 0.006 1 0.005 1 0.051 1 0.008 1 0.008 1 0.003
B2PLYP 1 0.089 1 0.076 1 0.052 1 0.082 2 0.026 1 0.036 1 0.034 1 0.000 1 0.000 1 0.019 1 0.005 1 0.032 1 0.045 2 0.054   1 0.041 1 0.009   1 0.006 1 0.009 1 0.039 1 0.005 1 0.032 1 0.009
B2PLYP=FULL 1 0.089 1 0.067 1 0.052 1 0.082 1 0.038 1 0.035 1 0.036 1 0.002 1 0.002 1 0.013 1 0.001 1 0.031 1 0.044 1 0.002   1 0.031 1 0.003   1 0.001 1 0.002 1 0.038 1 0.001 1 0.019 1 0.002
B2PLYP=FULLultrafine 1 0.089 1 0.075 1 0.052 1 0.082 2 0.025 1 0.035 1 0.032 1 0.002 1 0.002 1 0.013 1 0.001 1 0.031 2 0.032 2 0.031   1 0.031 2 0.042   1 0.001 1 0.002     1 0.019 1 0.002
Configuration interaction CID   1 0.100 1 0.068 1 0.110 1 0.046     1 0.000     1 0.016   1 0.060 1 0.017         1 0.017 1 0.021 1 0.051 1 0.015 1 0.051 1 0.021
CID=FULL                                           1 0.004    
CISD   1 0.101 1 0.069 1 0.111 1 0.046     1 0.001     1 0.016   1 0.061 1 0.018         1 0.017 1 0.021 1 0.052 1 0.016 1 0.052 1 0.022
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.102 1 0.070 1 0.113 1 0.047 1 0.048 1 0.041 1 0.001 1 0.001 1 0.033 1 0.019 1 0.041 1 0.062 1 0.020   1 0.064 1 0.025   1 0.019 1 0.024 1 0.053 1 0.018 1 0.055 1 0.024
QCISD(T)         1 0.049     1 0.002     1 0.021 1 0.042 1 0.063 1 0.021   1 0.067 1 0.028   1 0.021 1 0.027 1 0.054 1 0.019 1 0.058 1 0.027
QCISD(T)=FULL         1 0.045   1 0.037       1 0.007   1 0.061 1 0.007 1 0.001 1 0.028 1 0.006 1 0.002 1 0.006 1 0.004 1 0.051 1 0.008 1 0.008 1 0.003
QCISD(TQ)         1 0.049   1 0.043           1 0.063 1 0.021 1 0.019 1 0.066 1 0.027 1 0.022            
QCISD(TQ)=FULL         1 0.044   1 0.037           1 0.060 1 0.007 1 0.000 1 0.027 1 0.005              
Coupled Cluster CCD   1 0.100 1 0.068 1 0.111 1 0.048 1 0.047 1 0.040 1 0.000 1 0.000 1 0.032 1 0.018 1 0.040 1 0.061 1 0.019   1 0.063 1 0.024   1 0.019 1 0.023 1 0.051 1 0.017 1 0.054 1 0.024
CCSD         1 0.048 1 0.048 1 0.041 1 0.001 1 0.001 1 0.033 1 0.018 1 0.041 1 0.062 1 0.020 1 0.017 1 0.064 1 0.025 1 0.019 1 0.019 1 0.024 1 0.053 1 0.018 1 0.055 1 0.024
CCSD=FULL         1 0.043         1 0.014 1 0.004 1 0.040 1 0.060 1 0.006 1 0.001 1 0.025 1 0.003 1 0.004 1 0.005 1 0.002 1 0.050 1 0.007 1 0.006 1 0.000
CCSD(T)         1 0.049 1 0.049 1 0.043 1 0.002 1 0.002 1 0.033 1 0.021 1 0.042 1 0.063 1 0.021 1 0.019 1 0.067 1 0.027 1 0.022 1 0.020 1 0.027 1 0.054 1 0.019 1 0.058 1 0.027
CCSD(T)=FULL         2 0.115           1 0.007 1 0.041 1 0.061 1 0.007 2 0.041 1 0.028 1 0.006 1 0.002 1 0.006 1 0.004 1 0.051 1 0.008 1 0.008 1 0.003
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.143 1 0.085 1 0.041 1 0.005 1 0.083 1 0.087     2 0.044
density functional BLYP                 1 0.007
B1B95 1 0.138 1 0.084             1 0.002
B3LYP 1 0.140 1 0.087 1 0.048 1 0.014 1 0.066 1 0.070     2 0.053
B3LYPultrafine                 1 0.001
B3PW91                 1 0.002
mPW1PW91                 1 0.002
M06-2X                 1 0.001
PBEPBE                 2 0.052
PBEPBEultrafine                 1 0.002
PBE1PBE                 1 0.004
HSEh1PBE                 1 0.003
TPSSh                 1 0.001
wB97X-D 1 0.141 1 0.087 1 0.046 1 0.012 1 0.093 1 0.096     1 0.019
B97D3                 1 0.024
Moller Plesset perturbation MP2 1 0.154 1 0.087 1 0.054 1 0.002 1 0.085 1 0.095     2 0.048
MP2=FULL                 1 0.009
MP3                 1 0.015
MP3=FULL                 1 0.007
MP4                 1 0.017
MP4=FULL                 1 0.009
B2PLYP                 1 0.002
B2PLYP=FULL                 1 0.001
B2PLYP=FULLultrafine                 1 0.001
Configuration interaction CID                 1 0.014
CISD                 1 0.014
Quadratic configuration interaction QCISD                 1 0.016
QCISD(T)                 1 0.017
QCISD(T)=FULL                 1 0.009
Coupled Cluster CCD                 1 0.015
CCSD                 1 0.016
CCSD=FULL                 1 0.008
CCSD(T)                 1 0.017
CCSD(T)=FULL                 1 0.009
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.