National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

Energies for H2OCH3OCH3 (water dimethylether dimer)

Energies in hartrees. ( What's a hartree?)
Click on an entry for additional computational results such as vibrational frequencies, optimized geometries, etc.
Energies in hartrees
Methods with predefined basis sets
composite G3B3 -231.278853
G3MP2 -231.120592
G4 -231.318080

Energies in hartrees
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   -228.816800     -230.083956   -230.117886       -230.190746 -230.192354 -230.083956       -230.197150  
density functional LSDA -227.176863 -229.013913 -229.013913 -230.203934 -230.274579 -230.291392 -230.313875 -230.339392 -230.360801 -230.304894       -230.288297 -230.392382 -230.325278   -230.392382
SVWN   -230.274575     -230.274577   -230.274575           -230.387584          
BLYP         -231.351989                          
B1B95             -231.368106                      
B3LYP   -230.172249     -231.445126   -231.484980     -231.476681   -231.560909 -231.555000       -231.567064  
B3LYPultrafine   -230.172252     -231.445129   -231.484972         -231.562074         -231.567054  
M06-2X     -231.328776   -231.328764                          
PBEPBE   -229.884428     -231.156004   -231.197019         -231.271107         -231.276047  
PBEPBEultrafine   -229.884420     -231.155999   -231.197015         -231.271102         -231.276162  
PBE1PBE         -231.175426                          
HSEh1PBE   -231.195326     -231.195326   -231.195326               -231.195326      
TPSSh         -231.444071   -231.479898     -231.475558         -231.552861      
wB97X-D     -230.104803   -231.372452   -231.408037   -231.452744       -229.754456 -231.407815 -231.479203   -231.485936  
B97D3   -230.043686     -231.311556   -231.350848   -231.397530               -231.433017  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   -229.244032     -230.712211   -230.805890 -230.817855       -231.060594 -230.918524       -231.077102  
MP3             -230.816627                      
MP3=FULL         -230.755912   -230.853623                      
B2PLYP         -231.187904                   -231.369846      
Coupled Cluster CCSD(T)   dnf     dnf   dnf         dnf         dnf  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 -47.907529 -47.971825        

Energies in hartrees
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* -231.044637   -231.052413     -231.052413
MP2FC// B3LYP/6-31G*   -230.795490 -231.053121     -231.053121
MP2FC// MP2FC/6-31G*       -230.861969 -231.076098  
MP4// HF/6-31G* -231.114129   -231.120171     -231.120171
MP4// B3LYP/6-31G*   -230.858923 -231.121478     -231.121478
Coupled Cluster CCSD// MP2FC/6-31G*       -230.906379 -231.108746  
CCSD(T)// MP2FC/6-31G*       -230.928655 -231.141982  

Energies in hartrees
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp -228.805063 -230.081913 -230.116469 -230.191131 -230.196271
HF_cp_opt -228.809022 -230.082293 -230.117009 -230.191868 -230.197004
density functional B3LYP_cp -230.154933 -231.440622 -231.482418 -231.559339 -231.564605
B3LYP_cp_opt -230.158823 -231.441634 -231.483907 -231.561547 -231.566913
B3LYPultrafine_cp -230.154899 -231.440616 -231.482427 -231.559348 -231.564606
B3LYPultrafine_cp_opt -230.158823 -231.441635 -231.483907 -231.561548 -231.566912
PBEPBE_cp -229.865335 -231.150834 -231.193856 -231.268617 -231.273084
PBEPBE_cp_opt -229.869449 -231.151989 -231.195704 -231.270460 -231.276079
PBEPBEultrafine_cp -229.863645 -231.150642 -231.193991 -231.269197 -231.274335
PBEPBEultrafine_cp_opt -229.869448 -231.151992 -231.195706 -231.270462 -231.276082
Moller Plesset perturbation MP2_cp -229.226887 -230.707242 -230.802974 -231.057940 -231.075047
MP2_cp_opt dnf dnf dnf dnf dnf
Coupled Cluster CCSD(T)_cp -229.268590 -230.761105 -230.861162 dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
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.
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