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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                      
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         -231.328764                          
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                          
TPSSh         -231.444071   -231.479898               -231.552861      
Moller Plesset perturbation MP2   -229.244032     -230.712211   -230.805890         -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  

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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