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III.F.2.

Completed calculations for C3H7ONO (Propyl nitrite)

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 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G4 c1e c2e
CBS-Q c1e c2e

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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov  
density functional LSDA c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov  
SVWN   c1ov c2ov     c1ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
BLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov    
B1B95 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov  
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c2ov  
B3LYPultrafine         c1o c2ov                   c1o c2ov
B3PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov    
mPW1PW91 c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov  
M06-2X c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2o c2ov c2ov  
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov  
PBE1PBE c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
HSEh1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
TPSSh         c1o c2ov   c1o c2ov                
Moller Plesset perturbation MP2 c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c2ov  
MP2=FULL c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov  
MP3         c1o c2ov   c1o c2o                
MP3=FULL         c1o c2ov                    
MP4   c1o     c1o       c1o       c1o    
B2PLYP         c1ov                    
B2PLYP=FULLultrafine         c1ov                    
Configuration interaction CID   c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov     c1ov c2ov              
CISD   c1o c2ov c1o c2ov c1o c2ov c1ov c2ov     c1ov c2ov              
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2o c2ov  
QCISD(T)         c1o             c1o c1o    
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2o c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1o c2o c2ov  
CCSD         c1o c2ov             c1o c2o c1o c2o    
CCSD(T)         c1o             c1o c1o    
CCSD(T)=FULL         c1ov             c1o c1o    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional B3LYP c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
Moller Plesset perturbation MP2 c1o c2o c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
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.