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Comparison of experiment and theory for rNaF

Species with coordinate rNaF
Species Name
NaF sodium 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 PM3 1 0.601
PM6 1 0.033
composite G2 2 0.041
G3 2 0.041
G3B3 2 0.033
G3MP2 1 0.041
G4 1 0.038
CBS-Q 2 0.034

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 0.173 2 0.063 2 0.105 2 0.018 2 0.041 2 0.041 2 0.003 2 0.014 2 0.014 2 0.036 2 0.004 1 0.011 2 0.027 1 0.005 2 0.006 1 0.006 2 0.009 2 0.005 1 0.027 1 0.005
density functional LSDA 2 0.176 2 0.073 2 0.123 2 0.026 2 0.058 2 0.058 2 0.016 2 0.030 2 0.030 2 0.057   1 0.002 2 0.045 2 0.011   2 0.010 1 0.007   1 0.044 1 0.023
SVWN   1 0.073     1 0.058 1 0.058 1 0.016 1 0.030 1 0.030 1 0.057   1 0.002 1 0.045 1 0.011   1 0.010 1 0.007   1 0.044 1 0.023
BLYP 2 0.150 2 0.026 2 0.084 2 0.015 3 0.020 2 0.016 2 0.033 2 0.009 2 0.009 2 0.022   1 0.043 1 0.010 1 0.029   2 0.038 1 0.039   1 0.008 1 0.019
B1B95 2 0.162 2 0.043 2 0.098 2 0.004 2 0.031 2 0.028 2 0.014 2 0.005 2 0.005 2 0.030   1 0.019 2 0.019 2 0.014     1 0.003   1 0.019 1 0.003
B3LYP 2 0.161 2 0.049 2 0.101 2 0.007 2 0.034 2 0.034 2 0.014 2 0.008 1 0.008 2 0.036 2 0.008 1 0.023 2 0.026 1 0.012 2 0.016 1 0.018 2 0.020 2 0.018 1 0.023 1 0.002
B3LYPultrafine   1 0.048     2 0.035 1 0.036 1 0.013 1 0.009       1 0.023 1 0.026 1 0.012   1 0.017 1 0.003   1 0.023 1 0.002
B3PW91 1 0.160 2 0.044 2 0.094 2 0.004 2 0.031 2 0.031 2 0.016 2 0.005 1 0.005 2 0.031   1 0.025 1 0.020 1 0.016   2 0.019     1 0.019 1 0.005
mPW1PW91 1 0.163 2 0.052 1 0.100 2 0.009 2 0.036 2 0.036 2 0.011 2 0.009 2 0.009 2 0.036   1 0.020 1 0.025 1 0.011   2 0.014 1 0.017   1 0.023 1 0.001
M06-2X 1 0.169 1 0.064 1 0.111 1 0.023 1 0.049 1 0.049 1 0.003 1 0.022 1 0.022 1 0.047   1 0.008 1 0.036 1 0.000   1 0.001 1 0.005   1 0.035 1 0.009
PBEPBE 1 0.154 2 0.029 1 0.085 1 0.012 2 0.018 2 0.018 2 0.029 2 0.006 2 0.006 2 0.022 2 0.022 1 0.037 2 0.010 2 0.026   1 0.032 1 0.035   1 0.008 1 0.015
PBEPBEultrafine   1 0.028     2 0.019 1 0.019 1 0.027 1 0.006       1 0.037 1 0.011 1 0.027   1 0.031 1 0.036   1 0.008 1 0.015
PBE1PBE 1 0.164 1 0.103 1 0.103 1 0.010 1 0.037 1 0.037 1 0.010 1 0.011 1 0.011 1 0.036   1 0.018 1 0.026 1 0.010   1 0.014 1 0.016   1 0.025 1 0.001
HSEh1PBE 1 0.164 1 0.054 1 0.103 1 0.010 2 0.037 1 0.037 1 0.010 1 0.011 1 0.011 1 0.037   1 0.018 1 0.026 1 0.009   1 0.013 1 0.016   1 0.025 1 0.001
TPSSh   1 0.040 1 0.092 1 0.001 1 0.033 1 0.028 1 0.005 1 0.002   1 0.033   1 0.027 1 0.018 1 0.004   1 0.022 1 0.023   1 0.016 1 0.007
wB97X-D     1 0.071   1 0.033   1 0.004   1 0.015     1 0.003 1 0.004 1 0.002     1 0.001      
B97D3   1 0.025     1 0.021       1 0.004               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
Moller Plesset perturbation MP2 1 0.176 2 0.030 2 0.076 2 0.014 4 0.012 2 0.006 2 0.057 3 0.015 2 0.019 1 0.002   1 0.053 2 0.005 2 0.044 2 0.068 2 0.063 3 0.064 2 0.073 1 0.004 1 0.046
MP2=FULL 1 0.192 2 0.045 1 0.095 1 0.004 3 0.030 2 0.028 2 0.019 2 0.001 1 0.001 1 0.041   1 0.034 1 0.014 1 0.002 2 0.001 2 0.023 1 0.015 1 0.183 1 0.017 1 0.005
MP3         2 0.014   1 0.021         1 0.042 1 0.001 1 0.045         1 0.003 1 0.036
MP3=FULL         1 0.037   1 0.014         1 0.023 1 0.020 1 0.011         1 0.023 1 0.006
MP4   1 0.018     2 0.002     2 0.023 1 0.023     1 0.056 1 0.011 2 0.059   1 0.070 1 0.080   1 0.009 1 0.050
MP4=FULL   1 0.032     1 0.026       1 0.003       1 0.011 1 0.023   1 0.026 1 0.015   1 0.014 1 0.006
B2PLYP 1 0.169 1 0.044 1 0.095 1 0.003 1 0.029 1 0.029 1 0.026 1 0.003 1 0.003 1 0.026   1 0.029 1 0.018 1 0.000   1 0.030 1 0.034   1 0.017 1 0.013
B2PLYP=FULL 1 0.168 1 0.026 1 0.101 1 0.006 1 0.019 1 0.036 1 0.013 1 0.008 1 0.008 1 0.040   1 0.023 1 0.025 1 0.013   1 0.017 1 0.016   1 0.023 1 0.001
Configuration interaction CID   1 0.039 1 0.081 1 0.007 2 0.013     2 0.012                     1 0.002 1 0.035
CISD   1 0.035 1 0.078 1 0.009 2 0.012     1 0.014                     1 0.000 1 0.036
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 0.027 1 0.073 1 0.016 2 0.006 1 0.006 2 0.053 2 0.019 2 0.019 1 0.008   1 0.050 2 0.007 2 0.052   1 0.059 1 0.067   1 0.005 1 0.043
QCISD(T)         2 0.006     2 0.020       1 0.052 1 0.007 1 0.054   1 0.061 1 0.072   1 0.005 1 0.045
QCISD(T)=FULL         1 0.029   1 0.013           1 0.014 1 0.019 1 0.007 1 0.018 1 0.007 1 0.189 1 0.017 1 0.002
QCISD(TQ)         1 0.009   1 0.050           1 0.005 1 0.052 1 0.064 1 0.057 1 0.068 1 0.068    
QCISD(TQ)=FULL         1 0.032   1 0.010           1 0.016 1 0.017 1 0.010 1 0.015 1 0.004      
Coupled Cluster CCD   1 0.037 1 0.080 1 0.009 3 0.014 1 0.011 1 0.047 2 0.015 1 0.015 1 0.004   1 0.046 2 0.002 1 0.048   1 0.053 1 0.063   1 0.000 1 0.039
CCSD         2 0.009     2 0.017   1 0.005   1 0.048 1 0.004 1 0.050 1 0.061 1 0.055 1 0.065 1 0.064 1 0.003 1 0.041
CCSD=FULL         1 0.031         1 0.046   1 0.029 1 0.016 1 0.015 1 0.011 1 0.014 1 0.002 1 0.188 1 0.019 1 0.001
CCSD(T)   1 0.027     2 0.007 2 0.007 1 0.053 2 0.019 1 0.019   2 0.057 1 0.051 2 0.007 2 0.053 1 0.066 2 0.060 2 0.071 1 0.071 1 0.005 1 0.044
CCSD(T)=FULL         1 0.030             1 0.031 1 0.014 1 0.018 1 0.008 1 0.017 1 0.006 1 0.189 1 0.018 1 0.001
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 0.075 2 0.054 2 0.012 2 0.031 2 0.022 2 0.005
density functional B1B95 2 0.067 1 0.046        
B3LYP 2 0.070 1 0.050 1 0.011 1 0.010 2 0.022 2 0.009
Moller Plesset perturbation MP2 2 0.089 2 0.073 2 0.016 2 0.005 2 0.034 2 0.038
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.