National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.4. (XII.A.2.)

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 daug-cc-pVTZ
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 3 0.372
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  
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 0.041 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 0.302 1 0.041 3 0.344 1 0.003 1 0.016 1 0.009 1 0.009 2 0.011 3 0.338 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 6 0.031 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 0.047 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 0.395   3 0.397   3 0.389 3 0.451   3 0.389     3 0.386         3 0.379
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 daug-cc-pVTZ
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         5 0.279               3 0.374 3 0.334     3 0.334          
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 daug-cc-pVTZ
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 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 4 0.118 4 0.070 4 0.051 4 0.023 4 0.053 4 0.038     3 0.387
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     3 0.377
PBEPBE                 3 0.378
Moller Plesset perturbation MP2 4 0.130 4 0.066 4 0.066 4 0.025 4 0.056 4 0.048     3 0.390
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.