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Completed calculations for CHOCH2OH (hydroxy acetaldehyde)

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 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q c1e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov  
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov   c1ov c1ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov  
B3LYPultrafine         c1ov                 c1ov   c1ov    
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov  
M06-2X     c1ov   c1ov         c1ov c1ov     c1ov   c1ov    
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov c1ov  
PBEPBEultrafine         c1ov                          
PBE1PBE         c1ov                          
HSEh1PBE   c2ov     c1ov   c2ov             c2ov        
TPSSh         c1ov   c1ov     c1ov       c1ov        
wB97X-D     c1ov   c1ov   c1ov   c1ov     c1ov c1ov c1ov   c1ov    
B97D3   c1ov     c1ov   c1ov   c1ov   c1ov c1ov   c1ov   c1ov   c1ov
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov  
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov c1ov  
MP3             c1o                      
MP3=FULL         c1ov   c1ov                      
MP4   c1ov     c1ov                          
B2PLYP         c1ov         c1ov       c1ov   c1ov    
B2PLYP=FULLultrafine         c1ov               c1ov c1ov   c1ov    
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov                    
CISD   c1ov c1ov c1ov c1ov     c1ov                    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov c1o  
QCISD(T)         c1ov   c1ov   c1ov                  
Coupled Cluster CCD c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1o     c1o  
CCSD         c1ov   c1ov   c1ov c1ov       c1ov   c1o    
CCSD=FULL         c1ov         c1ov       c1ov   c1o    
CCSD(T)         c1ov   c1ov   c1ov                  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
density functional B1B95 c1ov c1ov              
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
PBEPBE                 c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov

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* c1e   c1e     c1e
MP2FC// B3LYP/6-31G*   c1e c1e     c1e
MP2FC// MP2FC/6-31G*     c1e c1e c1e c1e
MP4// HF/6-31G* c1e   c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G*     c1e     c1e
Coupled Cluster CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G*       c1e c1e  
CCSD(T)// MP2FC/6-31G*       c1e c1e  

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
wB97X-D s1c1t2 s1c1t2  
B97D3 s1c1t1 s1c1t1 s1c1t1
6-31G* cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
Coupled Cluster CCSD s1c1t1 s1c1t1  
6-31G* cc-pVTZ aug-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.