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
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.F.2.

Completed calculations for H2OCH3OCH3 (water dimethylether dimer)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical PM3 ov
composite G3B3 e
G3MP2 e
G4 e

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 daug-cc-pVTZ
hartree fock HF   ov     ov   ov       ov ov ov       ov   ov
density functional BLYP         ov                            
B1B95             ov                        
B3LYP   ov     ov   ov     ov   ov dnf       ov    
B3LYPultrafine   ov     ov   ov         ov         ov    
M06-2X     ov   dnf           dnf                
PBEPBE   ov     ov   ov         ov         ov    
PBEPBEultrafine   ov     ov   ov         ov         ov    
PBE1PBE         ov                            
HSEh1PBE   ov     ov   ov               ov        
TPSSh         ov   ov     ov         ov        
wB97X-D     ov   ov   ov   ov       o o o   ov    
B97D3   ov     ov   ov   ov   ov       ov   ov   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 daug-cc-pVTZ
Moller Plesset perturbation MP2   ov     ov   o ov       ov dnf       ov    
MP3             ov                        
MP3=FULL         ov   ov                        
B2PLYP         ov                   ov        
B2PLYP=FULLultrafine         ov                 ov ov   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 daug-cc-pVTZ

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                 ov
density functional B1B95 ov ov              
B3LYP                 ov
PBEPBE                 ov
Moller Plesset perturbation MP2                 ov

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* e   e     e
MP2FC// B3LYP/6-31G*   e e     e
MP2FC// MP2FC/6-31G*       e e  
MP4// HF/6-31G* e   e     e
MP4// B3LYP/6-31G*   e e     e
Coupled Cluster CCSD// MP2FC/6-31G*       e e  
CCSD(T)// MP2FC/6-31G*       e e  

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 o o o o o
HF_cp_opt ov ov ov ov ov
density functional B3LYP_cp o o o o o
B3LYP_cp_opt ov ov ov ov ov
B3LYPultrafine_cp o o o o o
B3LYPultrafine_cp_opt ov ov ov ov ov
PBEPBE_cp o o o o o
PBEPBE_cp_opt ov ov ov ov ov
PBEPBEultrafine_cp o o o o o
PBEPBEultrafine_cp_opt ov ov ov ov ov
Moller Plesset perturbation MP2_cp o o o o o
Coupled Cluster CCSD(T)_cp o o o    
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.