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III.F.2.

Completed calculations for CH2OOH (CH2OOH)

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
G3 e
G3B3 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
ROHF   ov ov ov ov ov ov ov ov     ov ov ov ov
density functional LSDA ov o o dnf dnf dnf dnf dnf o dnf   dnf dnf dnf dnf
BLYP ov dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf    
B1B95 ov dnf dnf dnf ov ov ov ov ov ov   ov ov ov ov
B3LYP ov dnf dnf dnf ov ov dnf ov ov ov o ov ov dnf dnf
B3LYPultrafine         ov                   o
B3PW91 ov dnf dnf dnf ov ov ov ov ov ov   ov ov    
mPW1PW91 ov ov ov dnf ov ov ov ov ov ov   ov ov ov ov
PBEPBE ov dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf dnf dnf
TPSSh         ov   ov                
Moller Plesset perturbation MP2 ov o o o ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL ov o o o ov ov ov ov ov ov   ov ov ov ov
ROMP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov  
MP3         ov   o                
MP3=FULL         ov   ov                
MP4   o     ov       ov       ov    
B2PLYP                         ov    
Configuration interaction CID   o o o ov     ov              
CISD   o o o ov     ov              
Quadratic configuration interaction QCISD   ov ov o ov ov ov ov ov ov   ov ov ov ov
QCISD(T)         ov             ov o    
Coupled Cluster CCD   o o ov ov ov ov ov ov ov   ov ov ov ov
CCSD         ov             ov ov    
CCSD(T)         ov             ov o ov o
CCSD(T)=FULL         ov             ov o ov o

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 B3LYP dnf ov dnf ov dnf dnf
Moller Plesset perturbation MP2 o ov o ov o o
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.