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Completed calculations for CH3CH2O (Ethoxy radical)

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 PM3 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov o     o o o o o o o
ROHF   ov ov ov ov ov ov ov ov       o o o o o o  
density functional LSDA dnf o o ov ov ov ov ov ov ov     ov ov   ov ov    
BLYP ov o o ov o o ov ov ov o     o ov          
B1B95 ov o o ov o o ov ov ov o     o o   ov ov    
B3LYP ov o o ov o o ov ov ov o     o ov ov ov ov ov  
B3LYPultrafine         o                       ov    
B3PW91 ov o o ov o o ov ov ov o     o ov          
mPW1PW91 ov o o ov o o ov ov ov o     o ov   ov ov    
M06-2X ov o o ov ov ov ov ov ov ov o   ov ov   ov ov    
PBEPBE ov o o ov o ov ov ov ov ov ov   ov ov   ov ov    
HSEh1PBE o o o ov o o o o o o     o o   o o    
TPSSh         o   o     o       o          
wB97X-D     ov   ov   ov   ov     ov ov ov     ov    
B97D3   o     o   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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 ov o o ov o o   o o o     o o o o o o  
MP2=FULL ov o o ov o o o o o o     o o o o o o  
ROMP2 ov o o ov o o o o o o     o o   o      
MP3         o   o                        
MP3=FULL         o   o                        
MP4   o     o       o         o          
B2PLYP=FULLultrafine         o               o o     o    
Configuration interaction CID   o o ov o     ov                      
CISD   o o ov o     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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   o   ov o ov o o ov o     o o   o dnf    
QCISD(T)         o               ov o          
Coupled Cluster CCD   o o ov o o o ov o o     o o   o dnf    
CCSD         o               o o          
CCSD(T)         o               o o   o o    
CCSD(T)=FULL         o               o o   o dnf    
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 aug-cc-pVQZ 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 ov o ov ov     o
density functional B3LYP o o o o o o     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 o o o o o o     o

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

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