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III.F.2.

Completed calculations for CH3NH2 (methyl amine)

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
composite G1 e
G2MP2 e
G2 e
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov   ov     ov  
SVWN   ov     ov   ov                          
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 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov   ov             ov     ov      
B3PW91 ov 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     ov  
M06-2X         ov                              
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov   ov ov
PBEPBEultrafine         ov                              
PBE1PBE         ov                              
HSEh1PBE         ov                              
TPSSh         ov   ov                          
Moller Plesset perturbation MP2 ov ov ov 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  
MP3         ov   ov                          
MP3=FULL         ov   ov                          
MP4   ov ov ov ov     ov                        
B2PLYP         ov                 ov            
B2PLYP=FULLultrafine         ov                              
Configuration interaction CID         ov     ov                        
CISD   o     ov o                            
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov       ov ov         ov  
QCISD(T)         ov     ov                        
Coupled Cluster CCD   ov ov ov ov ov ov ov         ov ov         ov  
CCSD         ov                              
CCSD(T)         ov ov   ov                        

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

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
molecular mechanics DREIDING 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  
Moller Plesset perturbation MP2 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.