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III.F.2.

Completed calculations for CHONH2 (formamide)

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 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1o c2ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov   c1ov
SVWN   c1ov     c1ov   c1ov                      
BLYP c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov   c1ov
B1B95 c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov   c1ov
B3LYP c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov
B3LYPultrafine         c1ov                 c1ov     c1ov  
B3PW91 c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov   c1ov
mPW1PW91 c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov   c1ov
M06-2X         c1ov                          
PBEPBE c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
PBEPBEultrafine         c1ov                          
PBE1PBE         c1ov                          
HSEh1PBE         c1ov                          
TPSSh         c1ov c2ov   c1ov c2ov                      
Moller Plesset perturbation MP2 c2ov c1ov c1ov c1ov c1o c2ov c2ov c1o c2ov c2ov c2ov c1ov   c1o c2ov c1ov   c1ov   c1o
MP2=FULL   c1ov c1ov c1ov c1o c2ov c2ov c2ov c2ov c2ov       c2ov c1ov        
MP3         c2ov   c1o c2o                      
MP3=FULL         c1o c2o   c1o c2o                      
MP4   c1ov     c2ov                          
B2PLYP         c1o                 c1ov        
B2PLYP=FULLultrafine         c1o                          
Configuration interaction CID   c1ov c1ov c1ov c2ov     c2ov                    
CISD   c1ov c1ov c1ov c2ov     c2ov                    
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c2ov c2ov c2ov c2ov c1ov       c2ov          
Coupled Cluster CCD   c1ov c1ov c1ov c2ov c2ov c2ov c2ov         c2ov          
CCSD(T)         c2ov                          

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 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 c1e   c1e
MP2FC// B3LYP/6-31G* c1e c1e c1e     c1e
MP2FC// MP2FC/6-31G*     c1e c1e c2e c1e
MP4// HF/6-31G* c1e c1e c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G*     c1e     c1e
Coupled Cluster CCSD// HF/6-31G*   c1e c1e     c1e
CCSD(T)// HF/6-31G*   c1e c1e     c1e
CCSD// B3LYP/6-31G* c1e          
CCSD(T)// B3LYP/6-31G* c1e   c1e      
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G*       c1e c2e  
CCSD(T)// MP2FC/6-31G*       c1e c2e  

Counterpoise corrected calculations (select basis sets)
6-31G*
Moller Plesset perturbation MP2_cp_opt c1o

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
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
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.