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Comparison of experiment and theory for rNaH

Species with coordinate rNaH
Species Name
NaH sodium 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 PM3 1 0.436
PM6 1 0.599
composite G2 1 0.028
G3 2 0.028
G3B3 2 0.004
G4 1 0.002
CBS-Q 2 0.028

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-pCVTZ
hartree fock HF 2 0.233 2 0.040 2 0.036 2 0.031 2 0.028 2 0.026 2 0.026 2 0.032 2 0.031 2 0.023 2 0.029 1 0.026 2 0.032 1 0.033 2 0.033 1 0.033 2 0.033 2 0.033 1 0.028
density functional LSDA 2 0.225 2 0.015 2 0.011 2 0.008 2 0.011 2 0.014 2 0.014 2 0.010 2 0.014 2 0.019   1 0.016 2 0.010 2 0.015   2 0.029 1 0.018   1 0.020
SVWN   2 0.018     1 0.011 1 0.014 1 0.014 1 0.010 1 0.014 1 0.019   1 0.016 1 0.010 1 0.015   1 0.029 1 0.018   1 0.020
BLYP 2 0.200 2 0.028 1 0.020 1 0.010 3 0.010 2 0.004 1 0.004 1 0.011 2 0.008 2 0.002   1 0.006 1 0.008 1 0.007   2 0.002     1 0.004
B1B95 2 0.216 2 0.030 2 0.026 2 0.012 2 0.007 2 0.006   2 0.011 2 0.010 2 0.003   1 0.007 2 0.011 2 0.009   2 0.004 1 0.007   1 0.004
B3LYP 2 0.214 2 0.017 2 0.010 1 0.001 2 0.002 2 0.005 2 0.005 1 0.002 1 0.000 2 0.007 2 0.004 1 0.003 2 0.001 1 0.001 2 0.009 1 0.008 2 0.002 2 0.007 1 0.005
B3LYPultrafine         2 0.002               1 0.001 1 0.002   1 0.009 1 0.006   1 0.005
B3PW91 1 0.215 2 0.039 1 0.033 1 0.013 2 0.010 2 0.008 1 0.008 1 0.014 1 0.011 2 0.005   1 0.010 1 0.014 1 0.012   2 0.005     1 0.007
mPW1PW91 1 0.218 2 0.033 1 0.028 2 0.011 2 0.007 2 0.005 2 0.005 2 0.011 2 0.009 2 0.003   1 0.007 1 0.012 1 0.010   2 0.004 1 0.008   1 0.005
M06-2X 1 0.228 1 0.007 2 0.001 1 0.007 2 0.008 1 0.010 1 0.010 1 0.008 1 0.010 1 0.014   1 0.013 1 0.008 1 0.009   1 0.015 1 0.010   1 0.013
PBEPBE 1 0.204 2 0.040 1 0.033 1 0.017 2 0.013 2 0.011 2 0.011 2 0.016 2 0.013 2 0.009 2 0.010 1 0.012 2 0.016 2 0.013   1 0.004 1 0.011   1 0.009
PBEPBEultrafine         2 0.013               1 0.015 1 0.013   1 0.004 1 0.011   1 0.009
PBE1PBE 1 0.220 1 0.023 1 0.023 1 0.010 1 0.006 1 0.006 1 0.004 1 0.010 1 0.007 1 0.002   1 0.004 1 0.009 1 0.008   1 0.002 1 0.006   1 0.003
HSEh1PBE 1 0.219 2 0.029 1 0.023 1 0.009 2 0.006 1 0.004 1 0.004 1 0.010 1 0.007 1 0.001   1 0.005 1 0.009 2 0.008   1 0.002 1 0.006   1 0.003
TPSSh   1 0.040 1 0.033 1 0.016 1 0.012 1 0.010 1 0.010 1 0.015   1 0.014     1 0.016 1 0.013   1 0.009 1 0.011   1 0.008
wB97X-D     1 0.050   1 0.025   1 0.023   1 0.026     1 0.026 1 0.023 1 0.027     1 0.026    
B97D3   1 0.054     1 0.031       1 0.033               1 0.031    
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-pCVTZ
Moller Plesset perturbation MP2 1 0.229 2 0.055 2 0.045 2 0.043 3 0.031 2 0.021 2 0.021 3 0.027 2 0.021     2 0.019 2 0.028 1 0.028 2 0.030 2 0.034 2 0.032 2 0.031 1 0.023
MP2=FULL 1 0.231 2 0.056 1 0.044 1 0.044 2 0.031 2 0.020 2 0.020 2 0.020 1 0.013 1 0.012   1 0.008 1 0.027 1 0.020 2 0.120 2 0.012 1 0.010 1 0.319 1 0.004
MP3         2 0.037   1 0.024                       1 0.025
MP3=FULL         1 0.034   1 0.022                       1 0.000
MP4   2 0.072     1 0.042     1 0.033 1 0.020     1 0.023 1 0.031 2 0.033   1 0.038 1 0.037   1 0.028
MP4=FULL   1 0.073     1 0.041       1 0.013       1 0.028 1 0.023   1 0.015 1 0.010   1 0.001
B2PLYP         1 0.007                           1 0.002
B2PLYP=FULL                                     1 0.007
Configuration interaction CID   1 0.075 1 0.061 1 0.060 1 0.045     1 0.035                     1 0.029
CISD   2 0.084 1 0.068 1 0.069 1 0.051     1 0.042                     1 0.031
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-pCVTZ
Quadratic configuration interaction QCISD   2 0.084 1 0.069 1 0.069 2 0.051 2 0.034 1 0.034 1 0.042 2 0.026 1 0.025   1 0.031 2 0.037 2 0.037   1 0.043 1 0.041   1 0.031
QCISD(T)         2 0.052 2 0.035 2 0.035 2 0.042       1 0.030 1 0.037 1 0.037   1 0.043 1 0.041   1 0.032
Coupled Cluster CCD   2 0.075 1 0.061 1 0.060 1 0.045 2 0.029 1 0.028 1 0.035 1 0.022 1 0.022   1 0.023 2 0.032 1 0.034   1 0.040 1 0.038   1 0.029
CCSD         2 0.052 2 0.035 2 0.035 2 0.042       1 0.031 1 0.037 1 0.037 1 0.039 1 0.043 1 0.041 1 0.040 1 0.031
CCSD=FULL         1 0.051             1 0.020 1 0.035 1 0.029 1 0.124 1 0.019 1 0.005 1 0.319 1 0.008
CCSD(T)   1 0.084     2 0.052 2 0.035 2 0.035 2 0.042 1 0.027   2 0.035 1 0.030 2 0.037 2 0.037 1 0.039 2 0.043 2 0.041 1 0.040 1 0.032
CCSD(T)=FULL   1 0.085 1 0.069 1 0.070   1 0.033 1 0.033 1 0.036       1 0.020 1 0.035 1 0.029 1 0.127 1 0.019 1 0.007 1 0.321 1 0.007
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-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
density functional B1B95 2 0.071 1 0.055        
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.