return to home page

III.F.2.

Completed calculations for TiO2 (Titanium dioxide)

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

Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF   ov         ov ov  
density functional LSDA   ov           ov  
SVWN ov ov ov            
B1B95   ov           ov  
B3LYP   ov     ov   ov ov  
B3LYPultrafine                 ov
M06-2X   ov              
PBE1PBE   ov              
HSEh1PBE   ov              
TPSSh   ov ov            
Moller Plesset perturbation MP2   ov   ov     ov ov  
MP2=FULL   ov           ov  
MP3     o            
MP3=FULL   ov ov            
B2PLYP   ov           ov  
Quadratic configuration interaction QCISD   o           o  
QCISD(T)   o           o  
Coupled Cluster CCD   ov           ov  
CCSD(T)   ov       o   ov  
CCSD(T)=FULL               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
density functional B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov

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