Completed calculations for H_{2}O^{} (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
composite 
G1 
c1e 
G2MP2 
c1e 
G4 
c2e 
Methods with standard basis sets


321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
ccpV(T+d)Z 
hartree fock 
HF 


c2ov 




c2ov 



c1ov 
density functional 
SVWN 
c2ov 

c2ov 
c2ov 



c2ov 




BLYP 


c1o c2o 








c1ov 
B1B95 











c1ov 
B3LYP 







c2ov 



c1ov 
B3LYPultrafine 










c2ov 

B3PW91 











c1ov 
mPW1PW91 











c1ov 
M062X 

c1ov c2ov 
c2ov 









PBEPBE 











c1ov 
PBE1PBE 


c2ov 









HSEh1PBE 
c2ov 

c2ov 
c2ov 





c2ov 


TPSSh 


c2ov 
c2ov 


c1o c2ov 


c2ov 


wB97XD 

c1o c2ov 
c1o c2ov 
c1ov c2ov 

c1ov c2ov 

c1ov c2ov 
c1ov c2ov 
c1ov c2ov 
c1ov c2ov 

B97D3 
c1o c2ov 

c1o c2o 
c1o c2o 

c1ov c2ov 




c1ov c2ov 

 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
ccpV(T+d)Z 
Moller Plesset perturbation 
MP2 


c1o c2ov 

c1ov c2ov 


c2ov 



c1dnfv c2dnfv 
MP2=FULL 











c1ov 
MP3 



c2o 








MP3=FULL 


c2ov 
c2ov 








MP4 









c2ov 


B2PLYP 


c2ov 






c2ov 


 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
ccpV(T+d)Z 
Quadratic configuration interaction 
QCISD 











c1ov 
QCISD(T) 











c1ov 
Coupled Cluster 
CCD 











c1ov 
CCSD(T) 











c1ov 
 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
ccpV(T+d)Z 
Single point energy calculations (select basis sets)


ccpVTZ 
augccpVTZ 
Moller Plesset perturbation 
MP2FC// B3LYP/631G* 
c1e 

MP2FC// MP2FC/631G* 

c1e 
Coupled Cluster 
CCSD(T)// B3LYP/631G* 
c1e 

CCSD// MP2FC/631G* 

c1e 
CCSD(T)// MP2FC/631G* 

c1e 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.