National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
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XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rMgS

Species with coordinate rMgS
Species Name
MgS magnesium sulfide
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 0.305
PM6 1 0.209
composite G2 1 0.007
G3 1 0.007
G3B3 1 0.020
G4 1 0.006
CBS-Q 1 0.007
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 daug-cc-pVTZ
hartree fock HF   1 0.079 1 0.004 1 0.079 2 0.007 1 0.007 1 0.008 1 0.006 1 0.006 1 0.006 1 0.008 1 0.035 1 0.005   1 0.006   1 0.002 1 0.006 1 0.005 1 0.003
density functional LSDA 1 0.165 1 0.051 1 0.004 1 0.045 1 0.002 1 0.002 1 0.000 1 0.002 1 0.002 1 0.018     1 0.000 1 0.014   1 0.007        
BLYP   1 0.086 1 0.032 1 0.086 2 0.033 1 0.038 1 0.041 1 0.040 1 0.040 1 0.023           1 0.047        
B1B95 1 0.157   1 0.009 1 0.058 1 0.007 1 0.009 1 0.010 1 0.009 1 0.009 1 0.005     1 0.010 1 0.005   1 0.015        
B3LYP 1 0.144 1 0.072 1 0.015 1 0.071 1 0.020 1 0.020 1 0.022 1 0.021   1 0.006 1 0.007 1 0.032 1 0.020 1 0.009 1 0.006   1 0.010 1 0.007 1 0.008  
B3LYPultrafine         1 0.020                       1 0.009      
B3PW91   1 0.068 1 0.012 1 0.063 1 0.012 1 0.012 1 0.013 1 0.011   1 0.002           1 0.019        
mPW1PW91 1 0.143 1 0.065   1 0.060 1 0.007 1 0.007 1 0.009 1 0.007 1 0.007 1 0.006           1 0.015        
M06-2X     1 0.005   1 0.008           1 0.003                  
PBEPBE   1 0.079     1 0.026 1 0.026 1 0.028 1 0.027 1 0.027 1 0.012 2 0.012   1 0.027 1 0.015         1 0.013  
PBEPBEultrafine         1 0.026                              
PBE1PBE         1 0.007                              
HSEh1PBE   1 0.067     1 0.009   1 0.011             1 0.002            
TPSSh         1 0.012   1 0.013     1 0.003       1 0.005            
wB97X-D     1 0.002   1 0.000   1 0.002   1 0.000     1 0.009 1 0.002 1 0.008     1 0.007      
B97D3   1 0.063     1 0.026   1 0.027   1 0.026   1 0.017 1 0.046   1 0.019     1 0.027     1 0.026
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1 0.081 1 0.013 1 0.080 2 0.014 1 0.015 1 0.018 2 0.017 1 0.018 1 0.011   1 0.031 1 0.024   1 0.009 1 0.042 1 0.017 1 0.011 1 0.012  
MP2=FULL   1 0.083     1 0.013 1 0.013 1 0.016 1 0.018             1 0.005 1 0.041     1 0.001  
MP3         1 0.021   1 0.016                          
MP3=FULL         1 0.015   1 0.016                          
MP4         1 0.030     1 0.032           1 0.025            
B2PLYP         1 0.018                 1 0.009            
B2PLYP=FULLultrafine         1 0.017               1 0.021 1 0.007     1 0.009      
Configuration interaction CID         1 0.017     1 0.017                        
CISD         1 0.020                              
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.129     1 0.034   1 0.035 1 0.034 1 0.034       1 0.043 1 0.024         1 0.022  
QCISD(T)         1 0.036     1 0.037                        
Coupled Cluster CCD         1 0.025     1 0.026         1 0.035              
CCSD         1 0.029     1 0.029                        
CCSD(T)   1 0.112     1 0.032 1 0.032 1 0.034 1 0.033 1 0.033   1 0.025   1 0.043 1 0.026   1 0.060 1 0.031   1 0.025  
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 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 1 0.082 1 0.009 1 0.084 1 0.009 1 0.052 1 0.079     1 0.003
density functional B1B95   1 0.027              
B3LYP 1 0.081 1 0.028 1 0.082 1 0.029 1 0.058 1 0.073     1 0.005
PBEPBE                 1 0.010
Moller Plesset perturbation MP2 1 0.093 1 0.030 1 0.086 1 0.022 1 0.070 1 0.078     1 0.010
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.