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Comparison of experiment and theory for rLiF

Species with coordinate rLiF
Species Name
LiF lithium fluoride
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 0.053
PM3 2 0.250
PM6 1 0.201
composite G2 2 0.009
G3 2 0.009
G3B3 2 0.015
G3MP2 1 0.009
G4 1 0.003
CBS-Q 2 0.001

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-pCVDZ cc-pCVTZ
hartree fock HF 2 0.157 2 0.044 2 0.044 2 0.007 2 0.009 2 0.009 2 0.011 2 0.005 2 0.005 2 0.001 2 0.001 1 0.025 2 0.014 1 0.000 2 0.010 1 0.011 2 0.002 2 0.009 1 0.002 1 0.006
density functional LSDA 2 0.122 2 0.048 2 0.048 2 0.004 2 0.023 2 0.023 2 0.008 2 0.015 2 0.015 2 0.009   1 0.025 2 0.000 2 0.005   2 0.007 1 0.005   1 0.010 1 0.014
SVWN   2 0.048     1 0.023 1 0.023 1 0.008 1 0.015 1 0.015 1 0.009   1 0.025 1 0.000 1 0.005   1 0.007 1 0.005   1 0.010 1 0.014
BLYP 2 0.104 2 0.026 2 0.026 2 0.014 3 0.004 2 0.003 2 0.037 2 0.006 2 0.006 2 0.007   1 0.047 1 0.015 1 0.018   2 0.035     1 0.008 1 0.011
B1B95 2 0.122 2 0.037 2 0.037 2 0.007 2 0.011 2 0.009 2 0.024 2 0.000 2 0.000 2 0.003   1 0.036 2 0.013 2 0.008   1 0.022 2 0.007   1 0.003 1 0.001
B3LYP 2 0.125 2 0.040 2 0.040 2 0.004 2 0.012 2 0.012 2 0.023 2 0.004 1 0.004 2 0.001 2 0.008 1 0.035 2 0.008 1 0.007 2 0.003 1 0.021 2 0.009 2 0.001 1 0.000 1 0.001
B3LYPultrafine   1 0.040     2 0.012 1 0.012 1 0.023 1 0.004       1 0.034 1 0.008 1 0.006   1 0.022 1 0.001   1 0.000 1 0.001
B3PW91 1 0.119 2 0.035 2 0.035 2 0.010 2 0.007 2 0.007 2 0.025 2 0.001 1 0.001 2 0.004   1 0.039 1 0.015 1 0.011   2 0.024     1 0.006 1 0.003
mPW1PW91 1 0.123 2 0.039 1 0.039 2 0.007 2 0.010 2 0.010 2 0.021 2 0.003 2 0.002 2 0.001   1 0.035 1 0.012 1 0.007   2 0.020 1 0.008   1 0.003 1 0.001
M06-2X 1 0.143 1 0.040 2 0.029 1 0.002 2 0.015 1 0.015 1 0.014 1 0.008 1 0.008 1 0.003   1 0.029 1 0.007 1 0.002   1 0.013 1 0.002   1 0.002 1 0.003
PBEPBE 1 0.101 2 0.026 1 0.026 1 0.016 2 0.002 2 0.002 2 0.035 2 0.006 2 0.006 2 0.009 2 0.019 1 0.045 2 0.018 2 0.017   1 0.033 1 0.020   1 0.011 1 0.010
PBEPBEultrafine   1 0.026     2 0.001 1 0.001 1 0.035 1 0.006       1 0.044 1 0.019 1 0.016   1 0.034 1 0.019   1 0.011 1 0.010
PBE1PBE 1 0.125 1 0.040 1 0.040 1 0.006 1 0.011 1 0.011 1 0.020 1 0.004 1 0.004 1 0.000   1 0.033 1 0.011 1 0.006   1 0.019 1 0.006   1 0.002 1 0.002
HSEh1PBE 1 0.125 2 0.040 1 0.040 1 0.005 2 0.011 1 0.011 1 0.020 1 0.004 1 0.004 1 0.000   1 0.034 1 0.010 2 0.006   1 0.019 1 0.007   1 0.002 1 0.001
TPSSh   1 0.034 1 0.034 1 0.009 1 0.008 1 0.007 1 0.011 1 0.001   1 0.000   1 0.038 1 0.014 1 0.003   1 0.024 1 0.012   1 0.005 1 0.003
wB97X-D     1 0.024   1 0.004   1 0.016   1 0.003     1 0.024 1 0.016 1 0.009     1 0.009      
B97D3   1 0.012     1 0.004       1 0.009               1 0.015      
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1 0.126 2 0.033 2 0.033 2 0.021 4 0.005 2 0.006 2 0.045 3 0.005 2 0.006 1 0.020   2 0.048 2 0.026 1 0.024 2 0.018 2 0.046 3 0.027 2 0.023 1 0.016 1 0.001
MP2=FULL 1 0.127 2 0.033 1 0.033 1 0.021 3 0.002 2 0.003 2 0.024 2 0.003 1 0.003 1 0.015   1 0.047 1 0.025 2 0.012 2 0.003 2 0.020 2 0.013 1 0.000 1 0.013 1 0.005
MP3         2 0.001   1 0.001         1 0.039 1 0.021 1 0.013         1 0.010 1 0.008
MP3=FULL         1 0.004   1 0.003         1 0.038 1 0.020 1 0.005         1 0.007 1 0.002
MP4   1 0.026     2 0.009     2 0.008 1 0.008     1 0.048 1 0.029 2 0.024   1 0.049 1 0.033   1 0.019 1 0.019
MP4=FULL   1 0.026     1 0.005       1 0.005       1 0.027 1 0.016   1 0.017 1 0.019   1 0.016 1 0.010
B2PLYP 1 0.122 1 0.039 1 0.039 1 0.008 1 0.008 1 0.008 1 0.028 1 0.002 1 0.002 1 0.005   1 0.037 1 0.013 1 0.003   1 0.027 1 0.014   1 0.004 1 0.004
B2PLYP=FULL 1 0.122 1 0.039 1 0.039 1 0.008 1 0.000 1 0.009 1 0.021 1 0.003 1 0.003 1 0.003   1 0.036 1 0.012 1 0.008   1 0.019 1 0.010   1 0.003 1 0.001
Configuration interaction CID   1 0.038 1 0.038 1 0.018 2 0.002     1 0.001                     1 0.010 1 0.007
CISD   1 0.035 1 0.035 1 0.019 2 0.003     1 0.002                     1 0.012 1 0.009
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-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   2 0.031 1 0.031 1 0.023 2 0.006 1 0.006 2 0.041 2 0.005 2 0.005 1 0.018   1 0.045 2 0.026 2 0.019   1 0.041 1 0.024   1 0.016 1 0.013
QCISD(T)         2 0.006     2 0.006       1 0.046 1 0.026 1 0.020   1 0.043 1 0.027   1 0.016 1 0.015
QCISD(T)=FULL                                     1 0.013 1 0.006
Coupled Cluster CCD   1 0.037 1 0.037 1 0.019 3 0.002 1 0.003 1 0.036 2 0.002 1 0.002 1 0.015   1 0.042 2 0.023 1 0.016   1 0.037 1 0.020   1 0.012 1 0.010
CCSD         2 0.005     2 0.004       1 0.043 1 0.025 1 0.017 1 0.009 1 0.039 1 0.022 1 0.013 1 0.014 1 0.012
CCSD=FULL         1 0.001             1 0.042 1 0.023 1 0.009 1 0.006 1 0.009 1 0.008 1 0.012 1 0.011 1 0.003
CCSD(T)   1 0.031     2 0.006 2 0.006 1 0.041 2 0.005 1 0.005   2 0.024 1 0.045 2 0.026 2 0.020 1 0.013 2 0.042 2 0.026 1 0.018 1 0.016 1 0.015
CCSD(T)=FULL         1 0.002             1 0.044 1 0.025 1 0.012 1 0.003 1 0.012 1 0.013 1 0.008 1 0.013 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 2 0.145 2 0.113 2 0.036 2 0.042 2 0.042 2 0.037
density functional B1B95 2 0.135 1 0.108        
B3LYP 2 0.137 2 0.112 2 0.020 2 0.026 2 0.036 2 0.038
Moller Plesset perturbation MP2 2 0.162 2 0.137 2 0.011 2 0.018 2 0.061 2 0.058
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.