return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for C3H7NO (Propanamide)

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

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*   e e     e
MP2FC// B3LYP/6-31G*   e        
MP2FC// MP2FC/6-31G* e e   e e  
MP4// HF/6-31G*   e        
MP4// MP2/6-31G* e          
Coupled Cluster CCSD// HF/6-31G*   e        
CCSD(T)// HF/6-31G*   e        
CCSD// MP2FC/6-31G* e       e  
CCSD(T)// MP2FC/6-31G* e       e  

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** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 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.