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Comparison of experiment and theory for rLiCl

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 2 0.079
PM3 3 0.609
PM6 2 0.658
composite G2 3 0.044
G3 3 0.044
G3B3 3 0.030
G3MP2 1 0.051
G4 2 0.019
CBS-Q 3 0.044

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 3 0.109 3 0.080 3 0.060 3 0.090 5 0.036 3 0.044 3 0.037 3 0.016 3 0.016 3 0.026 2 0.014 2 0.035 3 0.049 3 0.018 3 0.022 3 0.039 3 0.027 3 0.028 3 0.018 1 0.052  
density functional LSDA 3 0.128 3 0.047 3 0.033 3 0.046 3 0.026 3 0.026 3 0.033 3 0.041 3 0.041 3 0.037   1 0.016 3 0.030 3 0.045 1 0.086 3 0.036 2 0.063 1 0.093   1 0.021 1 0.019
SVWN   2 0.040     2 0.028 1 0.018 2 0.038 1 0.015 1 0.015 1 0.004   2 0.034 1 0.026 1 0.017   1 0.011 1 0.017     1 0.021 1 0.019
BLYP 3 0.105 3 0.059 3 0.045 3 0.067 5 0.040 3 0.033 3 0.036 3 0.016 3 0.016 3 0.021   1 0.041 2 0.033 2 0.021   2 0.044 1 0.013     1 0.043 1 0.010
B1B95 2 0.120 2 0.037 2 0.037 3 0.067 3 0.028 3 0.028 2 0.034 3 0.019 3 0.019 3 0.019   1 0.030 3 0.035 3 0.021 1 0.048 2 0.026 1 0.020 1 0.061   1 0.037 1 0.000
B3LYP 3 0.114 3 0.055 3 0.040 3 0.062 3 0.028 3 0.028 3 0.030 3 0.019 2 0.024 3 0.020 2 0.001 2 0.024 3 0.033 2 0.027 3 0.029 2 0.028 3 0.032 3 0.035 3 0.023 1 0.036 1 0.001
B3LYPultrafine   1 0.068     3 0.028 1 0.034 1 0.034 1 0.004       1 0.032 1 0.040 1 0.003   1 0.034 2 0.018     1 0.036 1 0.001
B3PW91 2 0.120 3 0.066 3 0.049 3 0.072 3 0.033 3 0.033 3 0.031 3 0.018 2 0.022 3 0.020   1 0.037 2 0.034 2 0.025   2 0.038       1 0.044 1 0.004
mPW1PW91 2 0.123 3 0.062 2 0.040 3 0.069 3 0.030 3 0.030 3 0.029 3 0.021 3 0.021 3 0.020   1 0.033 2 0.032 2 0.029   2 0.035 1 0.002     1 0.040 1 0.000
M06-2X 1 0.092 1 0.067 2 0.040 1 0.071 2 0.026 1 0.031 1 0.028 1 0.000 1 0.000 1 0.012   1 0.025 1 0.039 1 0.001   1 0.028 1 0.001     1 0.034 1 0.000
PBEPBE 2 0.119 3 0.062 2 0.041 2 0.062 3 0.033 3 0.033 3 0.034 3 0.019 3 0.019 3 0.021 2 0.005 1 0.037 3 0.039 3 0.022 1 0.050 1 0.040 1 0.007 1 0.057   1 0.043 1 0.005
PBEPBEultrafine   1 0.075     2 0.040 1 0.040 1 0.040 1 0.008       1 0.036 1 0.047 1 0.007   1 0.040 1 0.007     1 0.043 1 0.005
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 0.030 1 0.043 1 0.000   1 0.032 1 0.000     1 0.038 1 0.002
HSEh1PBE 1 0.085 2 0.053 1 0.054 1 0.076 3 0.029 1 0.036 2 0.028 1 0.001 1 0.001 1 0.015   1 0.031 1 0.043 2 0.030   1 0.033 1 0.001     1 0.038 1 0.001
TPSSh   1 0.077 1 0.058 1 0.080 2 0.049 1 0.040 2 0.054 1 0.005   2 0.052   1 0.036 1 0.047 2 0.054   1 0.038 1 0.006     1 0.042 1 0.003
wB97X-D     2 0.053   2 0.049   2 0.053   2 0.048     2 0.049 2 0.053 2 0.049     2 0.054        
B97D3   2 0.059     2 0.049       2 0.048               2 0.055        
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 2 0.126 3 0.086 3 0.057 3 0.102 6 0.044 3 0.039 3 0.036 5 0.042 3 0.029 2 0.030   2 0.029 3 0.051 2 0.024 3 0.026 3 0.053 4 0.031 2 0.024 2 0.024 1 0.053 1 0.020
MP2=FULL 2 0.119 3 0.085 2 0.050 2 0.097 4 0.038 3 0.036 3 0.033 3 0.033 2 0.041 2 0.031   1 0.040 2 0.043 2 0.035 3 0.032 2 0.030 1 0.007 1 0.001 2 0.032 1 0.050 1 0.009
MP3         3 0.038   2 0.049         1 0.039 1 0.060 1 0.019           1 0.051 1 0.017
MP3=FULL         2 0.049   2 0.056         1 0.039 1 0.058 1 0.005           1 0.048 1 0.006
MP4   2 0.080     3 0.040     2 0.002 2 0.038     1 0.042 1 0.063 2 0.021   1 0.066 1 0.028     1 0.054 1 0.019
MP4=FULL   1 0.101     1 0.044       1 0.004       1 0.060 1 0.007   1 0.028 1 0.006     1 0.051 1 0.008
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 0.032 1 0.045 2 0.054   1 0.041 1 0.009     1 0.039 1 0.005
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 0.031 1 0.044 1 0.002   1 0.031 1 0.003     1 0.038 1 0.001
Configuration interaction CID   2 0.079 2 0.050 2 0.098 3 0.037     3 0.029                       1 0.051 1 0.015
CISD   2 0.079 2 0.051 2 0.099 3 0.038     2 0.036                       1 0.052 1 0.016
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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   3 0.088 2 0.052 2 0.101 3 0.039 2 0.034 3 0.036 3 0.030 3 0.030 2 0.027   1 0.041 3 0.051 3 0.023   1 0.064 1 0.025     1 0.053 1 0.018
QCISD(T)         3 0.040     2 0.002       1 0.042 2 0.045 2 0.025   2 0.048 2 0.031     1 0.054 1 0.019
QCISD(T)=FULL         1 0.045   1 0.037           1 0.061 1 0.007 1 0.001 1 0.028 1 0.006 1 0.002   1 0.051 1 0.008
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   2 0.079 2 0.051 2 0.099 4 0.040 2 0.033 2 0.034 3 0.031 2 0.038 2 0.026   1 0.040 3 0.050 2 0.024   2 0.045 2 0.031     1 0.051 1 0.017
CCSD         3 0.039     2 0.001   1 0.033   1 0.041 1 0.062 1 0.020 1 0.017 1 0.064 1 0.025 1 0.019   1 0.053 1 0.018
CCSD=FULL         1 0.043         1 0.014   1 0.040 1 0.060 1 0.006 1 0.001 1 0.025 1 0.003 1 0.004   1 0.050 1 0.007
CCSD(T)         2 0.049 2 0.049   2 0.002     2 0.021 1 0.042 3 0.052 3 0.024 2 0.030 3 0.055 3 0.030 1 0.022   1 0.054 1 0.019
CCSD(T)=FULL         2 0.032             1 0.041 1 0.061 1 0.007 2 0.041 1 0.028 1 0.006 1 0.002   1 0.051 1 0.008
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 cc-pCVDZ cc-pCVTZ

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 3 0.136 3 0.074 3 0.033 3 0.023 3 0.070 3 0.073
density functional B1B95 2 0.138 1 0.084        
B3LYP 3 0.128 3 0.074 3 0.039 3 0.023 3 0.054 3 0.057
Moller Plesset perturbation MP2 3 0.145 3 0.074 3 0.045 3 0.034 3 0.071 3 0.079
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.