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Completed calculations for HCONHCH3 (N-methylformamide)

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 c1o
composite G1 c1e c3e
G2MP2 c1e c3e
G2 c1e c3e
G3 c1e c3e
G3B3 c1e c3e
G4 c1e c3e
CBS-Q c1e c3e

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 daug-cc-pVTZ
hartree fock HF c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov
density functional LSDA   c1ov c3ov     c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov     c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
BLYP c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3o c1ov c3ov c1ov c3ov   c1ov c3o c1ov c3o  
B1B95 c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3o  
B3LYP c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3o c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
B3LYPultrafine   c1ov c3ov     c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov       c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3o  
B3PW91 c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3o c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3o  
mPW1PW91 c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
M06-2X c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3o c1ov c3ov  
PBEPBE c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
PBEPBEultrafine   c1ov c3ov     c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov       c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
PBE1PBE c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
HSEh1PBE c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
TPSSh   c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov       c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
wB97X-D c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3o c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3o c1ov c3ov  
B97D3                     c1ov c3ov             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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3o c1ov c3ov   c1o c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3o  
MP2=FULL c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1o c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
MP3         c1ov c3ov   c1ov c3ov         c1o c3ov c1ov c3ov c1ov c3ov        
MP3=FULL   c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1o c3ov c1ov c3ov c1ov c3o   c1ov c3ov c1ov c3ov  
MP4   c1ov c3ov     c1ov c3o       c1o c3o     c1o c3o c1o c3o c1ov c3o   c1ov c3o c1ov c3o  
MP4=FULL   c1ov     c1ov       c1ov       c1o c1ov   c1ov c1ov  
B2PLYP c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
B2PLYP=FULL c1o c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3o  
B2PLYP=FULLultrafine c1o c3ov c1ov c3ov c1ov c3ov c1ov c3o c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1ov c3ov  
Configuration interaction CID   c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov     c1ov c3ov                    
CISD   c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov     c1ov c3ov                    
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1ov c3ov c1ov c3ov c1ov c3o c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1o c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1o c3o  
QCISD(T)         c1ov c3o     c1o c3o       c1o c3ov c1o c3ov c1ov c3o   c1ov c3ov c1ov c3o  
QCISD(T)=FULL         c1ov   c1ov           c1o c1ov c3o c1ov c1o  
Coupled Cluster CCD   c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov   c1o c3ov c1o c3ov c1ov c3ov   c1ov c3ov c1o c3o  
CCSD         c1ov c3ov         c1ov c3ov   c1o c3ov c1o c3ov c1ov c3ov   c1ov c3ov c1o c3o  
CCSD=FULL         c1ov c3ov         c1ov c3ov   c1o c3ov c1ov c3ov c1ov c3ov   c1ov c3ov c1o c3o  
CCSD(T)         c1ov c3o c1ov c3o   c1o c3o       c1o c3ov c1o c3ov c1ov c3o   c1ov c3ov c1ov c3o  
CCSD(T)=FULL         c1ov c3o             c1o c3ov c1o c3o c1ov c3o c3o c1ov c3o c1o c3o  
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 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 c3ov c1o c3ov c1ov c3ov c1o c3ov c1ov c3ov c1ov c3ov     c1ov c3ov
density functional B3LYP c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov c1ov c3ov     c1ov c3ov
PBEPBE                 c1ov c3ov
wB97X-D c1ov c3ov c1o c3ov c1ov c3ov c1o c3ov c1ov c3ov c1ov c3o      
Moller Plesset perturbation MP2 c1ov c3ov c1ov c3ov c1ov c3o c1ov c3ov c1ov c3ov c1ov c3o     c1ov c3ov
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.