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III.F.2.

Completed calculations for HCOOH (Formic acid)

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
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov     ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov       ov ov   ov   ov      
SVWN   ov     ov   ov                              
BLYP ov ov ov ov ov ov ov ov ov ov       ov ov   ov   ov      
B1B95 ov ov ov ov ov ov ov ov ov ov       ov ov   ov   ov      
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov ov     ov
B3LYPultrafine         ov   ov               ov     ov        
B3PW91 ov ov ov ov ov ov ov ov ov ov       ov ov   ov   ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov ov       ov ov   ov   ov      
M06-2X         ov                                  
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov ov     ov
PBEPBEultrafine         ov                                  
PBE1PBE         ov                                  
HSEh1PBE         ov                                  
TPSSh         ov   ov                              
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov   ov ov ov      
MP2=FULL   ov     ov ov ov ov ov         ov ov              
MP3         ov   ov                              
MP3=FULL         ov   ov                              
MP4         ov                                  
B2PLYP         ov                   ov              
B2PLYP=FULLultrafine         ov                                  
Configuration interaction CID         ov                                  
CISD   o     ov o                                
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov         ov ov       ov      
QCISD(T)         ov                                  
Coupled Cluster CCD         ov                 ov                
CCSD         ov                                  
CCSD(T)         ov ov                 ov   ov ov ov      
CCSD(T)=FULL         ov                 ov ov   ov ov ov ov 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 ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

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 e
MP4// HF/6-31G* e e e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e   e     e
Coupled Cluster CCSD// HF/6-31G* e e e e e e
CCSD(T)// HF/6-31G* e e e e e e
CCSD// B3LYP/6-31G* 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 e e
CCSD(T)// MP2FC/6-31G* e e e e e e

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** aug-cc-pVTZ
hartree fock HF_cp_opt o o o o
density functional B3LYP_cp_opt o o o  
PBEPBE_cp_opt o o o  
Moller Plesset perturbation MP2_cp_opt o o o  

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
molecular mechanics DREIDING s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
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.