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III.F.2.

Completed calculations for H2F2 (Hydrogen fluoride dimer)

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 G4 e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF ov o o o o o o o ov   o o o o ov ov o
density functional BLYP ov o o o o o o o ov                
B3LYP ov o o o o o o o ov ov ov o o     ov o
B3LYPultrafine                             ov    
B3PW91 ov o o o o o o o ov     o o       o
mPW1PW91 ov   ov     o     ov                
PBEPBE ov ov   ov ov ov ov ov ov ov   ov ov ov     ov
PBEPBEultrafine         ov                        
PBE1PBE                 ov                
TPSSh         ov   o                    
Moller Plesset perturbation MP2 ov o o o o o o o ov   ov o o       o
MP2=FULL   o     o   o             ov      
MP3             o                    
MP3=FULL         ov   ov                    
MP4         o     o                  
B2PLYP                         ov        
Configuration interaction CID         o     o                  
CISD   o     o o                      
Quadratic configuration interaction QCISD         o   ov o                  
QCISD(T)         o     o                  
Coupled Cluster CCD         o     o                  
CCSD(T)               o                  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         o o

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
MP4// MP2/6-31G* e          
Coupled Cluster CCSD// HF/6-31G*     e     e
CCSD(T)// HF/6-31G* e e e e e e
CCSD(T)// B3LYP/6-31G*   e e e   e
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e e e     e
CCSD(T)// MP2FC/6-31G* e e e     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.