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III.F.2.

Completed calculations for H2O (Water)

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 AM1 o
PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
CBS-Q 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov     ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov       ov ov   ov     ov      
BLYP ov ov ov ov ov ov ov ov ov ov       ov ov   ov     ov      
B1B95 ov ov ov ov ov ov ov ov ov ov       ov ov   ov     ov      
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov     ov
B3LYPultrafine   ov     ov   ov         ov           ov          
B3PW91 ov ov ov ov ov ov ov ov ov ov       ov ov   ov     ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov ov       ov ov   ov     ov      
M06-2X         ov                                    
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov   ov     ov
PBEPBEultrafine   ov     ov   ov         ov           ov          
Moller Plesset perturbation MP2FC ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov ov ov
MP2FU   ov     ov ov ov ov ov         ov ov   ov ov   ov ov ov  
MP3         ov                                    
MP4   ov     ov     ov                              
B2PLYP             ov                                
Configuration interaction CID         ov     ov             ov         ov      
CISD   o     ov o                 ov         ov      
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov         ov ov         ov      
QCISD(T)         ov ov ov ov           ov ov         ov      
QCISD(TQ)         ov                         ov          
Coupled Cluster CCD   ov     ov ov ov ov     ov     ov ov   ov     ov      
CCSD         ov ov ov ov           ov ov         ov      
CCSD(T)   ov     ov ov ov o ov     ov   ov ov   ov ov   ov ov ov  
CCSD(T)=FULL         ov                 ov ov   ov ov   ov ov ov  
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov ov ov ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2FC ov ov ov ov ov 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 e e e
MP2FC// B3LYP/6-31G* e e e e e e
MP2FC// MP2FC/6-31G* e e e e e e
MP4// HF/6-31G* e   e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e e e     e
Coupled Cluster CCSD// HF/6-31G* e e e e e e
CCSD(T)// HF/6-31G* e e e e e e
CCSD// B3LYP/6-31G* e e e e   e
CCSD(T)// B3LYP/6-31G* e e e e   e
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e e e e e e
CCSD(T)// MP2FC/6-31G* e e e e 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_opt o o o o o
density functional B3LYP_cp_opt o o o o o
PBEPBE_cp_opt o o o o o
Moller Plesset perturbation MP2_cp_opt o o o o o
Coupled Cluster CCSD(T)_cp_opt   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.