return to home page

III.F.2.

Completed calculations for Ti (Titanium atom)

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
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-pVTZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ
hartree fock HF o o o o o o o o o o o o o        
density functional LSDA o o o o o o o o o o              
SVWN   o     o   o                    
BLYP o o o o o o o o o o              
B1B95     o o o o o o o o o         o o
B3LYP o o o o o o o o o o   o o        
B3LYPultrafine   o o o   o o o o o o o     o    
B3PW91 o o o o o o o o o o              
mPW1PW91 o o o o o o o o o o              
M06-2X         o                        
PBEPBE o o o o o o o o o o o o       o o
PBEPBEultrafine   o     o   o         o          
PBE1PBE         o                        
HSEh1PBE         o                        
TPSSh         o   o                    
Moller Plesset perturbation MP2 o o o o o o o o o o   o o        
MP2=FULL o o o o o o o o o o              
PMP2         o   o                    
MP3             o                    
MP3=FULL         o   o                    
MP4   o     o       o o              
B2PLYP         o                 o      
Configuration interaction CID o o o o o     o o o              
CISD o o o o o     o o o              
Quadratic configuration interaction QCISD o o o o o o o o o o           o o
QCISD(T)         o                        
Coupled Cluster CCD o o o o o o o o o o              
CCSD         o                        
CCSD(T)         o             o          
CCSD(T)=FULL             o                    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF o   o   o o
density functional B1B95 o          
B3LYP o   o   o o
B3LYPultrafine         o  
Moller Plesset perturbation MP2 o   o   o o
ROMP2 o   o   o o

Single point energy calculations (select basis sets)
6-311+G(3df,2p) aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e  
MP2FC// B3LYP/6-31G* e  
MP2FC// MP2FC/6-31G*   e
MP4// HF/6-31G* e  
Coupled Cluster CCSD(T)// B3LYP/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.