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Comparison of experiment and theory for rLiH

Species with coordinate rLiH
Species Name
LiH Lithium Hydride
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 0.188
PM3 2 0.055
PM6 1 0.333
composite G2 2 0.041
G3 2 0.041
G3B3 1 0.026
G3MP2 1 0.041
G4 1 0.024
CBS-Q 2 0.041

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 2 0.084 2 0.045 2 0.045 2 0.045 2 0.041 2 0.035 2 0.034 2 0.013 2 0.012 2 0.033 2 0.013 1 0.013 1 0.017 2 0.024 2 0.013 2 0.011 2 0.026 2 0.012 2 0.011 2 0.022 2 0.012 1 0.012
density functional LSDA 1 0.061 2 0.051 2 0.051 1 0.046 1 0.041 2 0.034 2 0.032 1 0.010 2 0.007 2 0.029 1 0.004 1 0.002 1 0.014 2 0.020 2 0.004 1 0.003 2 0.010 1 0.004 1 0.002     1 0.004
SVWN 1 0.061 1 0.051 1 0.051 1 0.046 1 0.041 1 0.034 1 0.032 1 0.010 1 0.006 1 0.029 1 0.004 1 0.002 2 0.014 1 0.020 1 0.005 1 0.003 1 0.010 1 0.004 1 0.002     1 0.004
BLYP 2 0.058 2 0.043 2 0.043 2 0.037 3 0.034 2 0.027 2 0.026 2 0.008 2 0.005 2 0.026 1 0.002 1 0.001 1 0.013 1 0.016 1 0.002 1 0.002 2 0.013 1 0.001 1 0.001     1 0.002
B1B95 2 0.065 2 0.041 2 0.041 2 0.038 2 0.033 1 0.026 2 0.026 2 0.005 2 0.004 2 0.026 1 0.002 1 0.001 1 0.010 2 0.016 2 0.001 1 0.000 2 0.014 2 0.008 1 0.000     1 0.001
B3LYP 2 0.069 2 0.035 2 0.035 2 0.031 2 0.027 2 0.020 2 0.019 2 0.000 2 0.003 2 0.020 2 0.004 1 0.005 1 0.004 2 0.009 2 0.005 1 0.006 1 0.006 2 0.005 2 0.006 2 0.005 2 0.004 1 0.005
B3LYPultrafine 1 0.069 1 0.035 1 0.035 1 0.031 2 0.026 1 0.020 1 0.019 1 0.000 1 0.003 1 0.020 1 0.004 1 0.005 1 0.005 1 0.009 1 0.005 1 0.006 1 0.006 1 0.005 1 0.006     1 0.005
B3PW91 2 0.064 2 0.044 2 0.044 2 0.041 2 0.036 2 0.030 2 0.029 2 0.008 2 0.005 2 0.029 1 0.004 1 0.004 1 0.013 1 0.018 1 0.004 1 0.002 2 0.017 2 0.010 1 0.002     1 0.003
mPW1PW91 2 0.066 2 0.043 2 0.043 2 0.041 2 0.035 2 0.029 2 0.028 2 0.007 2 0.004 2 0.029 1 0.004 1 0.002 1 0.012 1 0.018   1 0.001 2 0.017 1 0.002 1 0.001     1 0.003
M06-2X 1 0.075 1 0.025 2 0.027 1 0.028 1 0.025 1 0.020 1 0.019 1 0.004 1 0.005 2 0.022 1 0.007 1 0.007 1 0.001 1 0.009 2 0.006 1 0.007 1 0.008 2 0.006 1 0.007     1 0.008
PBEPBE 2 0.053 2 0.053     2 0.042 2 0.037 2 0.036 2 0.016 2 0.012 2 0.036 2 0.010 1 0.009 1 0.020 2 0.025 2 0.010 1 0.010   1 0.009 1 0.009     1 0.010
PBEPBEultrafine 1 0.053 1 0.053 1 0.053 1 0.049 2 0.042 1 0.037 1 0.036 1 0.016 1 0.012 1 0.036 1 0.010 1 0.009 1 0.020 1 0.025 1 0.010 1 0.010 1 0.022 1 0.009 1 0.009     1 0.010
PBE1PBE 1 0.065 1 0.044 1 0.044 1 0.041 1 0.036 1 0.030 1 0.029 1 0.008 1 0.005 1 0.030 1 0.004 1 0.004 1 0.012 1 0.018 1 0.004 1 0.002 1 0.016 1 0.004 1 0.002     1 0.004
HSEh1PBE 1 0.065 2 0.043 1 0.043 1 0.041 1 0.036 1 0.030 1 0.028 1 0.008 1 0.005 1 0.029 1 0.004 1 0.003 1 0.012 1 0.018 2 0.004 1 0.002 1 0.016 1 0.004 1 0.002     1 0.003
TPSSh         1 0.036   1 0.031     1 0.032         1 0.011             1 0.001
wB97X-D     1 0.054   1 0.048   1 0.042   1 0.028       1 0.031 1 0.042 1 0.027     1 0.027       1 0.021
B97D3   1 0.056     1 0.049       1 0.029                 1 0.027       1 0.021
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2 0.068 2 0.057 2 0.057 2 0.056 4 0.045 2 0.029 2 0.028 3 0.015 2 0.004 3 0.031 1 0.010 1 0.007 1 0.008 2 0.021 2 0.008 2 0.006 2 0.024 3 0.013 2 0.008 2 0.017 2 0.007 1 0.010
MP2=FULL 1 0.068 2 0.057 1 0.057 1 0.056 3 0.044 2 0.028 2 0.027 2 0.010 2 0.001 2 0.023 1 0.001 1 0.002 1 0.005 2 0.017 3 0.005 2 0.014 2 0.009 3 0.007 2 0.026 2 0.013 2 0.001 1 0.012
MP3 1 0.058 1 0.065 1 0.065 1 0.064 2 0.049 1 0.029 1 0.028 1 0.015 1 0.001 1 0.031 1 0.011 1 0.009 1 0.006 1 0.020 1 0.009 1 0.008 1 0.025 1 0.011 1 0.009     1 0.012
MP3=FULL         1 0.047   1 0.030                             1 0.012
MP4 1 0.053 2 0.070 1 0.071 1 0.069 2 0.054 1 0.031 1 0.030 2 0.018 1 0.002 1 0.033 1 0.013 1 0.011 1 0.008 1 0.021 1 0.011 1 0.010 1 0.027 1 0.013 1 0.011     1 0.014
MP4=FULL 1 0.053 1 0.071 1 0.071 1 0.069 1 0.052 1 0.030 1 0.028 1 0.016 1 0.003 1 0.022 1 0.003 1 0.000 1 0.006 1 0.017 1 0.001 1 0.013 1 0.013 1 0.005 1 0.026     1 0.010
B2PLYP 1 0.071 1 0.040 1 0.040 1 0.037 2 0.032 1 0.021 1 0.020 1 0.002 1 0.003 2 0.023 1 0.002 1 0.003 1 0.004 1 0.011 2 0.006 1 0.004 1 0.011 2 0.007 1 0.003     1 0.002
B2PLYP=FULL   1 0.034     1 0.027   1 0.019                             1 0.008
B2PLYP=FULLultrafine                                           1 0.008
Configuration interaction CID 1 0.049 1 0.075 1 0.075 1 0.072 2 0.055 1 0.033 1 0.031 2 0.020 1 0.004 1 0.033 1 0.014 1 0.012 1 0.009 1 0.022 1 0.012 1 0.011 1 0.029 1 0.014 1 0.012     1 0.015
CISD 1 0.048 2 0.078 1 0.079 1 0.077 2 0.059   1 0.034 1 0.023 1 0.005 1 0.035 1 0.015 1 0.013 1 0.012 1 0.024 1 0.013 1 0.012 1 0.030 1 0.015 1 0.013     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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1 0.048 2 0.078 2 0.078 1 0.077 3 0.057 2 0.035 2 0.034 2 0.023 1 0.005 2 0.036 1 0.015 1 0.013 1 0.012 1 0.024 3 0.016 1 0.012 1 0.030 2 0.019 1 0.013     1 0.016
QCISD(T) 1 0.048 1 0.079 1 0.079 1 0.077 2 0.059 2 0.035 2 0.034 2 0.023 1 0.005 1 0.036 1 0.015 1 0.013 1 0.012 1 0.024 1 0.013 1 0.012 1 0.030 1 0.015 1 0.013     1 0.016
QCISD(T)=FULL         1 0.058   1 0.033             1 0.021 1 0.001 1 0.011 1 0.011 1 0.003 1 0.025     1 0.008
QCISD(TQ)=FULL         1 0.058   1 0.033             1 0.021 1 0.001 1 0.011 1 0.011 1 0.003 1 0.025      
Coupled Cluster CCD 1 0.049 2 0.074 1 0.075 1 0.072 3 0.054 2 0.033 2 0.031 2 0.020 1 0.004 1 0.033 1 0.014 1 0.012 1 0.009 1 0.022 1 0.012 1 0.011 1 0.029 1 0.014 1 0.012     1 0.015
CCSD 1 0.048 1 0.079 1 0.079 1 0.077 3 0.057 2 0.035 2 0.034 2 0.023 1 0.005 2 0.036 1 0.015 1 0.013 1 0.012 1 0.024 2 0.017 1 0.012 1 0.030 2 0.019 1 0.013   1 0.012  
CCSD=FULL 1 0.047 1 0.079 1 0.079 1 0.077 2 0.056 1 0.034 1 0.033 1 0.021 1 0.000 2 0.027 1 0.005 1 0.003 1 0.010 1 0.021 2 0.008 1 0.010 1 0.010 2 0.007 1 0.024      
CCSD(T) 1 0.048 1 0.078 1 0.079 1 0.077 2 0.059 2 0.035 2 0.034 2 0.023 1 0.005 1 0.036 2 0.015 1 0.013 1 0.012 2 0.024 2 0.013 2 0.012 2 0.030 2 0.015 2 0.014 2 0.019 2 0.013 1 0.016
CCSD(T)=FULL 1 0.048 1 0.079 1 0.079 1 0.077 2 0.057 1 0.034 1 0.033 1 0.021 1 0.000 1 0.025 1 0.005 1 0.002 1 0.010 2 0.021 2 0.001 2 0.011 2 0.011 2 0.002 2 0.025 2 0.016 2 0.005 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ 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
density functional LSDA 1 0.096 1 0.077 1 0.047 1 0.051 1 0.039 1 0.035
SVWN 1 0.096 1 0.077 1 0.047 1 0.051 1 0.039 1 0.035
BLYP 1 0.072 1 0.053 1 0.022 1 0.027 1 0.030 1 0.030
B1B95 2 0.070 1 0.051 1 0.014 1 0.020 1 0.030 1 0.030
B3LYPultrafine 1 0.070 1 0.051 1 0.016 1 0.023 1 0.024 1 0.023
B3PW91 1 0.074 1 0.055 1 0.016 1 0.023 1 0.034 1 0.034
mPW1PW91 1 0.076 1 0.057 1 0.018 1 0.025 1 0.033 1 0.033
M06-2X 1 0.069 1 0.053 1 0.014 1 0.021 1 0.023 1 0.022
PBEPBE 1 0.082 1 0.063 1 0.029 1 0.034 1 0.041 1 0.040
PBEPBEultrafine 1 0.082 1 0.063 1 0.029 1 0.034 1 0.041 1 0.040
PBE1PBE 1 0.079 1 0.060 1 0.022 1 0.028 1 0.034 1 0.033
HSEh1PBE 1 0.077 1 0.059 1 0.022 1 0.028 1 0.033 1 0.033
Moller Plesset perturbation MP2=FULL 1 0.086 1 0.064 1 0.022 1 0.024 1 0.049 1 0.047
MP3 1 0.094 1 0.069 1 0.029 1 0.027 1 0.057 1 0.053
MP4 1 0.100 1 0.073 1 0.033 1 0.031 1 0.063 1 0.059
MP4=FULL 1 0.100 1 0.073 1 0.033 1 0.031 1 0.062 1 0.059
B2PLYP 1 0.076 1 0.055 1 0.018 1 0.023 1 0.030 1 0.029
Configuration interaction CID 1 0.104 1 0.076 1 0.037 1 0.033 1 0.066 1 0.062
CISD 1 0.109 1 0.080 1 0.040 1 0.036 1 0.070 1 0.066
Quadratic configuration interaction QCISD 1 0.109 1 0.080 1 0.040 1 0.036 1 0.070 1 0.066
QCISD(T) 1 0.110 1 0.080 1 0.040 1 0.036 1 0.070 1 0.066
Coupled Cluster CCD 1 0.104 1 0.076 1 0.037 1 0.033 1 0.066 1 0.062
CCSD 1 0.109 1 0.080 1 0.040 1 0.036 1 0.070 1 0.066
CCSD=FULL 1 0.109 1 0.080 1 0.040 1 0.036 1 0.070 1 0.067
CCSD(T) 1 0.110 1 0.080 1 0.040 1 0.036 1 0.070 1 0.066
CCSD(T)=FULL 1 0.110 1 0.080 1 0.040 1 0.036 1 0.070 1 0.067
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.