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III.F.2.

Completed calculations for CH3OHH2O (methanol water 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
composite G1 e
G2MP2 e
G2 e
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
hartree fock HF   ov     ov   ov       ov ov ov       ov  
density functional LSDA ov ov ov                              
SVWN   ov     o   ov                      
B1B95 ov ov ov ov ov ov ov ov ov ov       ov ov ov   ov
B3LYP   ov     ov   ov         ov ov       ov  
B3LYPultrafine   ov     ov   ov         ov         ov  
mPW1PW91 ov                                  
M06-2X         ov                          
PBEPBE   ov     ov   ov         ov         ov  
PBEPBEultrafine   ov     ov   ov         ov         ov  
PBE1PBE         ov                          
HSEh1PBE         ov                          
TPSSh         ov   ov                      
Moller Plesset perturbation MP2   ov     ov   ov         ov ov       o  
MP3             ov                      
MP3=FULL         ov   ov                      
B2PLYP         ov                   ov      
Quadratic configuration interaction QCISD                           ov        
Coupled Cluster CCD                           ov        
CCSD(T)         ov                          

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95   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     e
MP2FC// MP2FC/6-31G*     e e e e
MP4// HF/6-31G* e   e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G*     e     e
Coupled Cluster CCSD// B3LYP/6-31G* e          
CCSD(T)// B3LYP/6-31G* e          
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
MP2_cp_opt ov ov ov ov o
Coupled Cluster CCSD(T)_cp o o o    

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
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.