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Completed calculations for C2H5NO3 (Nitric acid, ethyl ester)

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 e
G2MP2 e
G2 e
G3 e
G3B3 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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov
density functional LSDA o ov ov ov ov ov ov ov ov ov   ov ov ov    
BLYP o ov ov ov ov ov ov ov ov ov   ov ov ov    
B1B95 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov  
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov    
B3LYPultrafine   ov     ov ov ov ov       ov ov ov    
B3PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov    
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov    
M06-2X ov ov   ov ov ov ov ov ov ov ov ov ov ov    
PBEPBE o ov ov ov ov ov ov ov ov ov ov ov ov ov    
PBEPBEultrafine   ov     ov ov ov ov       ov ov ov    
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov    
HSEh1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov    
TPSSh   ov ov ov ov ov ov ov       ov ov ov    
B97D3                     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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov    
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov    
MP3         ov   ov         ov ov ov    
MP3=FULL         ov   ov         ov ov ov    
MP4   ov     ov       o     ov ov dnf    
MP4=FULL   ov     ov       ov       ov o    
B2PLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov    
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov    
B2PLYP=FULLultrafine         ov               ov ov ov  
Configuration interaction CID   ov ov ov ov     ov                
CISD   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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov   ov ov ov    
QCISD(T)         ov     ov       ov ov o    
QCISD(T)=FULL         ov   ov           ov dnf    
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov   ov ov ov    
CCSD         ov         ov   ov ov ov    
CCSD=FULL         ov         ov   ov ov o    
CCSD(T)         ov ov   ov       ov ov dnf    
CCSD(T)=FULL         ov             ov ov 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 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 ov ov ov ov ov ov     ov
density functional B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov     ov

Barriers to internal rotation or inversion


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

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G**
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G**
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.