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III.F.2.

Completed calculations for H2O3 (Hydrogen trioxide)

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 PM6 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF o o o 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 o o o   o o
SVWN   o     o o o o o o   o o   o o
BLYP o o o o o o o o o o o o o      
B1B95 o o o o o o o o o o o o o   o o
B3LYP o o o o o o o o o o o o o o o o
B3LYPultrafine         ov             ov ov   ov ov
B3PW91 o o o o o o o o o o o o o      
mPW1PW91 o o o o o o o o o o o o o   o o
M06-2X o o o o o o o o o o o o o   o o
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
PBEPBEultrafine         ov             ov ov   ov ov
PBE1PBE o o o o o o o o o o o o o   o o
HSEh1PBE o o o o o o o o o o o o o   o o
TPSSh         ov   ov                  
Moller Plesset perturbation MP2 o o o o o o o o o o o o o o o o
MP2=FULL o o o o o o o o o o o o o o o o
MP3         ov   o                  
MP3=FULL         ov   ov                  
MP4   o     o       o   o o o   o o
MP4=FULL   o     o       o     o o   o o
Configuration interaction CID   o o o o     o                
CISD   o o o o     o                
Quadratic configuration interaction QCISD   o o o o o o o o o o o o   o o
QCISD(T)         o           o o o   o o
Coupled Cluster CCD   o o o o o o o o o o o o   o o
CCSD         o           o o o o o o
CCSD=FULL         ov           ov ov ov o ov ov
CCSD(T)         o           o o o o o o
CCSD(T)=FULL         ov           ov ov ov ov ov 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 o o
density functional B3LYP o o o o o o
Moller Plesset perturbation MP2 o o o o 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.