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Comparison of experiment and theory for rNaCl

Species with coordinate rNaCl
Species Name
NaCl Sodium Chloride
Na2Cl2 Disodium dichloride
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 0.239
PM6 3 0.382
composite G2 4 0.026
G3 4 0.026
G3B3 4 0.016
G3MP2 1 0.036
G4 3 0.021
CBS-Q 4 0.026

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 4 0.197 4 0.043 4 0.015 4 0.053 8 0.028 4 0.026 4 0.043 4 0.029 4 0.030 4 0.022 4 0.024 1 0.045 4 0.026 1 0.037 2 0.035 1 0.046 4 0.027 2 0.035 2 0.036 1 0.036 1 0.030
density functional LSDA 4 0.235 4 0.041 4 0.074 4 0.039 4 0.060 4 0.060 4 0.056 4 0.061 4 0.061 4 0.080   1 0.011 4 0.053 4 0.062   4 0.062 1 0.020     1 0.019 1 0.028
SVWN   3 0.047     3 0.068 1 0.019 3 0.065 1 0.014 1 0.014 1 0.039   3 0.042 1 0.018 1 0.016   1 0.016 1 0.020     1 0.019 1 0.028
BLYP 4 0.195 4 0.031 4 0.023 4 0.043 7 0.250 4 0.023 4 0.032 4 0.029 4 0.029 4 0.024   1 0.041 1 0.027 1 0.034   4 0.028       1 0.029 1 0.025
B1B95 4 0.204 4 0.033 4 0.041 4 0.040 4 0.033 4 0.033 4 0.035 4 0.034 4 0.034 4 0.038   1 0.029 4 0.027 5 0.030   2 0.011       1 0.022 1 0.011
B3LYP 4 0.204 4 0.027 4 0.035 4 0.034 4 0.023 4 0.026 4 0.028 4 0.027 1 0.025 4 0.033 4 0.030 3 0.022 4 0.021 1 0.020 2 0.015 1 0.025 4 0.026 2 0.016 2 0.019 1 0.016 1 0.011
B3LYPultrafine   1 0.032     4 0.023 1 0.015 1 0.029 1 0.025       1 0.027 1 0.014 3 0.035   1 0.024 3 0.021     1 0.016 1 0.011
B3PW91 1 0.146 4 0.034 4 0.018 4 0.039 4 0.024 4 0.024 4 0.028 4 0.026 1 0.026 4 0.030   1 0.031 1 0.022 1 0.023   4 0.027 1 0.028     1 0.023 1 0.014
mPW1PW91 1 0.149 4 0.029 1 0.005 4 0.036 4 0.027 4 0.027 4 0.029 4 0.029 4 0.029 4 0.034   1 0.025 1 0.018 1 0.018   4 0.029 1 0.016     1 0.019 1 0.009
M06-2X 1 0.157 1 0.025 4 0.328 1 0.041 3 0.344 1 0.003 1 0.016 1 0.009 1 0.009 2 0.011   1 0.014 1 0.006 2 0.015   1 0.013 2 0.014     1 0.005 1 0.001
PBEPBE 1 0.146 4 0.031 1 0.003 1 0.056 4 0.025 4 0.025 4 0.030 4 0.028 4 0.027 4 0.031 4 0.028 1 0.032 4 0.021 4 0.026   1 0.029 1 0.024     1 0.024 1 0.015
PBEPBEultrafine   1 0.042     6 0.031 1 0.021 1 0.036 1 0.029       1 0.032 1 0.022 1 0.024   1 0.029 1 0.024     1 0.024 1 0.015
PBE1PBE 1 0.152 1 0.010 1 0.010 1 0.047 3 0.034 1 0.012 1 0.024 1 0.018 1 0.018 1 0.003   1 0.021 1 0.014 1 0.014   1 0.020 1 0.013     1 0.015 1 0.005
HSEh1PBE 1 0.152 4 0.029 1 0.009 1 0.048 4 0.029 1 0.013 3 0.033 1 0.019 1 0.019 1 0.002   1 0.022 1 0.015 4 0.030   1 0.021 1 0.014     1 0.016 1 0.006
TPSSh   1 0.046 1 0.000 1 0.056 3 0.384 1 0.021 3 0.386 1 0.027   3 0.377   1 0.031 1 0.024 3 0.379   1 0.029 1 0.022     1 0.025 1 0.014
wB97X-D     3 0.393   3 0.385   3 0.388   3 0.390     3 0.402 3 0.388 3 0.382     3 0.381        
B97D3   3 0.415     3 0.391       3 0.397               3 0.389        
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 1 0.146 4 0.056 4 0.018 4 0.067 8 0.241 4 0.031 8 0.037 7 0.256 4 0.034 4 0.026   3 0.026 4 0.029 2 0.043 2 0.044 2 0.064 3 0.050 2 0.047 2 0.040 1 0.036 1 0.036
MP2=FULL 1 0.122 4 0.056 1 0.012 1 0.088 5 0.030 4 0.031 4 0.036 4 0.039 1 0.019 2 0.019   1 0.040 1 0.039 1 0.037 2 0.025 4 0.034 2 0.019 1 0.071 1 0.036 1 0.027 1 0.012
MP3         4 0.031   3 0.391         1 0.043 1 0.040 1 0.042           1 0.035 1 0.033
MP3=FULL         3 0.389   3 0.392         1 0.039 1 0.038 1 0.036           1 0.028 1 0.013
MP4   1 0.076     4 0.338     2 0.025 1 0.025     1 0.046 1 0.043 2 0.044   1 0.067 1 0.052     1 0.038 1 0.035
MP4=FULL   1 0.076     1 0.031       1 0.019       1 0.041 1 0.037   1 0.050 1 0.012     1 0.030 1 0.014
B2PLYP 1 0.150 1 0.041 1 0.009 1 0.057 3 0.034 1 0.017 1 0.030 1 0.021 1 0.021 2 0.014   1 0.028 1 0.020 3 0.380   1 0.034 2 0.029     1 0.019 1 0.015
B2PLYP=FULL 1 0.151 1 0.043 1 0.010 1 0.057 1 0.028 1 0.016 1 0.036 1 0.019 1 0.019 1 0.001   1 0.027 1 0.019 1 0.022   1 0.028 1 0.014     1 0.016 1 0.009
B2PLYP=FULLultrafine         2 0.041                                
Configuration interaction CID   1 0.073 1 0.014 1 0.088 4 0.029     2 0.024                       1 0.035 1 0.031
CISD   1 0.074 1 0.015 1 0.089 4 0.031     1 0.025                       1 0.036 1 0.032
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   4 0.058 1 0.016 1 0.091 5 0.031 1 0.033 2 0.043 4 0.034 2 0.025 2 0.030   1 0.045 2 0.042 3 0.042   1 0.064 2 0.046     1 0.037 1 0.034
QCISD(T)         2 0.035     2 0.026       1 0.047 1 0.043 1 0.044   1 0.067 1 0.052     1 0.038 1 0.035
QCISD(T)=FULL         1 0.032   1 0.042           1 0.041 1 0.037 1 0.023 1 0.051 1 0.011 1 0.082   1 0.030 1 0.014
QCISD(TQ)         1 0.034   1 0.046           1 0.043 1 0.044 1 0.043 1 0.066 1 0.052 1 0.045      
QCISD(TQ)=FULL         1 0.032   1 0.042           1 0.041 1 0.037   1 0.050 1 0.011        
Coupled Cluster CCD   1 0.074 1 0.015 1 0.089 5 0.031 1 0.032 1 0.043 2 0.023 1 0.023 1 0.027   1 0.044 2 0.041 1 0.042   1 0.063 1 0.048     1 0.036 1 0.033
CCSD         5 0.302     2 0.025   1 0.031   1 0.045 1 0.042 2 0.041 1 0.040 1 0.063 2 0.046 1 0.042   1 0.037 1 0.034
CCSD=FULL         2 0.032         1 0.023   1 0.041 1 0.040 2 0.036 1 0.021 1 0.048 2 0.017 1 0.082   1 0.030 1 0.014
CCSD(T)         2 0.035 2 0.035   2 0.026     2 0.040 1 0.046 2 0.042 2 0.044 1 0.043 2 0.067 2 0.052 1 0.046 1 0.044 1 0.038 1 0.035
CCSD(T)=FULL         1 0.032   1 0.042         1 0.043 1 0.041 1 0.037 1 0.023 1 0.050 1 0.011 1 0.082 1 0.037 1 0.030 1 0.014
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 4 0.118 4 0.070 4 0.051 4 0.023 4 0.053 4 0.038
density functional B1B95 2 0.142 3 0.059        
B3LYP 4 0.116 4 0.070 4 0.058 4 0.026 4 0.056 4 0.028
Moller Plesset perturbation MP2 4 0.130 4 0.066 4 0.066 4 0.025 4 0.056 4 0.048
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.