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III.F.2.

Completed calculations for H2O- (water anion)

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 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c2e
G4 c2e
CBS-Q c1e

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF c1o c1o c1o c1o c2ov c1o c1ov c1ov c1ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional SVWN   c2ov     c2ov   c2ov                      
BLYP c1o c1o c1o c1o c1o c2dnf c1o c1ov c1ov c1ov c1ov   c1ov c1ov         c1ov
B1B95 c1o c1o c1o c1o c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYP c1o c1o c1o c1o c1o c1o c1ov c2dnfv c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1o                     c2ov    
B3PW91 c1o c1o c1o c1o c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov         c1ov
mPW1PW91 c1o c1o c1o c1o c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov         c1ov
M06-2X         c2ov                          
PBEPBE c1o c1o c1o c1o c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov     c1ov c1ov
PBE1PBE         c2ov                          
HSEh1PBE         c2ov                          
TPSSh         c2ov   c2ov                      
Moller Plesset perturbation MP2 c1o c1o c1o c1o c1o c1o c1ov c1ov c1ov c1ov c2ov c1ov c1dnfv c2dnfv c1ov c1ov c1ov c1ov c1dnfv c2dnfv
MP2=FULL c1o c1o c1o c1o c1o c1o c1ov c1ov c1ov c1ov   c1ov c1ov c1ov     c1ov c1ov
MP3         c1o   c2o                      
MP3=FULL         c2ov   c2ov                      
MP4   c1o     c1o       c1ov       c2ov          
B2PLYP         c2ov               c2ov          
Configuration interaction CID   c1o c1o c1o c1o c2dnfv     c1ov                    
CISD   c1o c1o c1o c1o     c1ov                    
Quadratic configuration interaction QCISD   c1o c1o c1o c1o c1o c1ov c1ov c1ov c1o   c1ov c1ov         c1ov
QCISD(T)         c2dnfv             c1ov c1ov   c1ov c1ov   c1ov
Coupled Cluster CCD   c1o c1o c1o c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov   c1ov
CCSD(T)         c1o             c1ov c1ov c1ov c1ov c1ov c1ov c1ov
CCSD(T)=FULL         c1o                 c1ov     c1ov  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1o c1o c1ov c1ov c1o c1o
density functional B3LYP c1o c1o c1ov c1ov c1o c1o
Moller Plesset perturbation MP2 c1o c1o c1ov c1ov c1o c1o

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G*   c1e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e  
CCSD// MP2FC/6-31G*   c1e
CCSD(T)// MP2FC/6-31G*   c1e
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.