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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 AM1 o
PM3 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF o o o o o o o o o o   o o o o o o ov
density functional LSDA o o o o o o o o o o   o o o   o o  
BLYP o o o o ov 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 ov o o o o o o o ov 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     ov       ov        
wB97X-D     ov   ov   ov   ov     ov ov ov     ov  
B97D3   ov     ov   ov   ov   ov ov   ov     ov ov
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 o o o o ov o o ov 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  
B2PLYP=FULLultrafine         ov               ov ov     ov  
Configuration interaction CID   o o o o     o                    
CISD   o o o o     o                    
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF o o o o o o     ov
density functional B3LYP o o o o o o     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 o o o o o o     ov
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.