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Geometry Comparison

LiCl (lithium chloride)


distance is atom 1 (Li) to atom 2 (Cl)

Experimental bond length is 2.021  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 2.061
PM3 1.884
PM6 2.050
composite G2 2.071
G3 2.071
G3B3 2.060
G3MP2 2.071
G4 2.047
CBS-Q 2.071

Calculated bond length 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 1.933 2.112 2.090 2.117 2.036 2.071 2.066 2.036 2.037 2.052 2.035 2.066 2.080 2.038 2.036 2.068 2.039 2.037 2.037 2.038 2.072   2.061 2.038
density functional LSDA 1.927 2.076 2.057 2.077 2.039 2.039 2.037 2.005 2.005 2.016   2.036 2.047 2.004   2.031 2.004   2.003 2.003 2.042 2.002    
BLYP 1.944 2.093 2.075 2.098 2.065 2.061 2.064 2.034 2.035 2.042 2.031 2.061 2.067 2.033   2.064 2.034   2.032 2.033 2.064 2.031 2.053 2.033
B1B95 1.939 dnf dnf 2.097 2.055 2.055 2.054 2.024 2.024 2.036 2.021 2.051 2.064 2.023   dnf 2.040   2.022 2.023 2.058 2.021 dnf 2.023
B3LYP 1.935 2.088 2.069 2.092 2.054 2.054 2.054 2.024 2.024 2.035 2.022 2.053 2.061 2.024 2.021 2.055 2.024 2.022 2.023 2.024 2.057 2.022 2.044 2.024
B3LYPultrafine   2.088     2.054 2.055 2.055 2.024   2.035 2.021 2.053 2.061 2.023   2.055 2.041   2.023 2.024 2.057 2.022 2.044 2.024
B3PW91 1.940 2.099 2.079 2.102 2.060 2.060 2.057 2.027 2.027 2.041 2.024 2.058 2.069 2.027   2.059 2.027   2.026 2.026 2.064 2.024 2.049 2.026
mPW1PW91 1.937 2.095 2.076 2.099 2.057 2.058 2.054 2.022 2.023 2.038 2.020 2.053 2.066 2.023   2.056 2.023   2.022 2.022 2.061 2.021 2.046 2.023
M06-2X 1.929 2.087 2.066 2.092 2.052 2.052 2.048 2.020 2.020 2.033 2.019 2.046 2.059 2.022   2.049 2.022   2.022 2.022 2.054 2.020 2.042 2.023
PBEPBE 1.944 2.096 2.078 2.100 2.061 2.061 2.061 2.029 2.029 2.040 2.025 2.057 2.068 2.027   2.061 2.028   2.027 2.027 2.064 2.025 2.050 2.028
PBEPBEultrafine   2.096     2.061 2.061 2.061 2.029   2.040 2.025 2.057 2.068 2.027   2.061 2.028   2.027 2.027 2.064 2.025 2.050 2.028
PBE1PBE 1.935 2.074 2.074 2.096 2.056 2.056 2.052 2.021 2.021 2.035 2.017 2.050 2.063 2.020   2.053 2.021   2.020 2.020 2.058 2.018 2.043 2.020
HSEh1PBE 1.936 2.094 2.074 2.097 2.057 2.057 2.053 2.022 2.022 2.036 2.019 2.052 2.064 2.022   2.054 2.022   2.021 2.022 2.059 2.019 2.044 2.022
TPSSh 1.941 2.098 2.079 2.101 2.064 2.060 2.062 2.026 2.025 2.040 2.023 2.057 2.068 2.042 2.024 2.059 2.027 2.025 2.025 2.026 2.063 2.024 2.049 2.026
wB97X-D 1.948 2.116 2.096 2.120 2.076 2.076 2.075 2.046 2.046 2.056 2.042 2.075 2.085 2.045 2.041 2.077 2.046 2.042 2.044 2.045     2.069 2.045
B97D3 1.961 2.113 2.094 2.118 2.079 2.079 2.080 2.050 2.050 2.060 2.047 2.078 2.085 2.049 2.047 2.080 2.050 2.048 2.048 2.050     2.072 2.050
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 1.932 2.120 2.089 2.130 2.070 2.068 2.061 2.039 2.023 2.061 2.042 2.061 2.083 2.043 2.041 2.085 2.056 2.044 2.042 2.048 2.074 2.041 2.077 2.048
MP2=FULL 1.955 2.120 2.088 2.129 2.066 2.064 2.055 2.017 2.017 2.038 2.028 2.060 2.081 2.043 2.024 2.051 2.027 2.022 2.028 2.026 2.071 2.029 2.035 2.024
MP3         2.067   2.068       2.039 2.060 2.081 2.040         2.039 2.045 2.072 2.038 2.075 2.045
MP3=FULL   2.120 2.087 2.130 2.065 2.062 2.060 2.014 2.014 2.034 2.025 2.059 2.079 2.026   2.045 2.024   2.025 2.023 2.069 2.027 2.027 2.021
MP4   2.122     2.069     2.022 2.022   2.042 2.062 2.083 2.042   2.087 2.049   2.041 2.048 2.074 2.040 2.078 2.048
MP4=FULL   2.122     2.065       2.016   2.028   2.081 2.028   2.048 2.027   2.027 2.025 2.072 2.029 2.029 2.024
B2PLYP 1.932 2.096 2.073 2.103 2.057 2.057 2.054 2.021 2.021 2.039 2.026 2.052 2.065 2.042   2.062 2.030   2.027 2.029 2.060 2.025 2.052 2.030
B2PLYP=FULL 1.932 2.088 2.073 2.102 2.059 2.056 2.057 2.019 2.019 2.034 2.021 2.052 2.065 2.023   2.051 2.024   2.022 2.023 2.058 2.022 2.039 2.022
B2PLYP=FULLultrafine 1.931 2.096 2.073 2.102 2.055 2.055 2.052 2.019 2.019 2.034 2.021 2.052 2.065 2.023   2.051 2.023   2.022 2.023     2.039 2.022
Configuration interaction CID   2.120 2.089 2.131 2.066     2.021     2.036   2.081 2.038         2.038 2.042 2.072 2.036 2.072 2.042
CID=FULL                                           2.025    
CISD   2.121 2.089 2.132 2.067     2.022     2.037   2.081 2.038         2.038 2.042 2.072 2.037 2.072 2.042
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   2.123 2.091 2.134 2.068 2.069 2.061 2.022 2.022 2.054 2.039 2.062 2.083 2.040   2.085 2.045   2.040 2.045 2.074 2.038 2.076 2.045
QCISD(T)         2.070     2.023     2.041 2.063 2.084 2.042   2.087 2.048   2.041 2.048 2.075 2.040 2.078 2.048
QCISD(T)=FULL         2.066   2.058       2.027   2.081 2.028 2.021 2.048 2.026 2.019 2.027 2.025 2.072 2.029 2.029 2.023
QCISD(TQ)         2.070   2.063           2.083 2.041 2.039 2.087 2.048 2.042            
QCISD(TQ)=FULL         2.065   2.057           2.081 2.028 2.021 2.048 2.026 dnf            
Coupled Cluster CCD   2.121 2.089 2.132 2.069 2.067 2.060 2.020 2.021 2.053 2.038 2.061 2.081 2.040   2.084 2.045   2.039 2.044 2.072 2.038 2.075 2.044
CCSD         2.068 2.068 2.062 2.022 2.022 2.053 2.039 2.062 2.082 2.040 2.037 2.085 2.045 2.040 2.040 2.045 2.074 2.038 2.075 2.045
CCSD=FULL         2.064         2.034 2.025 2.061 2.081 2.026 2.020 2.045 2.024 2.017 2.026 2.023 2.071 2.028 2.026 2.021
CCSD(T)         2.070 2.070 2.064 2.022 2.022 2.054 2.041 2.063 2.084 2.042 2.040 2.087 2.048 2.043 2.041 2.047 2.075 2.039 2.078 2.048
CCSD(T)=FULL         2.065           2.027 2.062 2.081 2.028 2.021 2.048 2.026 2.019 2.027 2.025 2.072 2.029 2.029 2.023
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

Calculated bond length 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 2.163 2.106 2.061 2.026 2.103 2.108     2.035
density functional BLYP                 2.028
B1B95 2.159 2.105             2.019
B3LYP 2.161 2.108 2.068 2.034 2.087 2.091     2.019
B3LYPultrafine                 2.019
B3PW91                 2.023
mPW1PW91                 2.019
M06-2X                 2.019
PBEPBE                 2.023
PBEPBEultrafine                 2.023
PBE1PBE                 2.016
HSEh1PBE                 2.018
TPSSh                 2.022
wB97X-D 2.161 2.107 2.066 2.033 2.114 2.116     2.040
B97D3                 2.044
Moller Plesset perturbation MP2 2.175 2.108 2.075 2.018 2.106 2.115     2.039
MP2=FULL                 2.030
MP3                 2.036
MP3=FULL                 2.028
MP4                 2.038
MP4=FULL                 2.029
B2PLYP                 2.023
B2PLYP=FULL                 2.020
B2PLYP=FULLultrafine                 2.020
Configuration interaction CID                 2.035
CISD                 2.035
Quadratic configuration interaction QCISD                 2.037
QCISD(T)                 2.038
QCISD(T)=FULL                 2.029
Coupled Cluster CCD                 2.036
CCSD                 2.036
CCSD=FULL                 2.028
CCSD(T)                 2.038
CCSD(T)=FULL                 2.029
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.