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III.F.2.

Completed calculations for CH3NNCH3 (DimethylDiazineZ)

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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov o o o o
density functional B3LYP ov ov o o o o
Moller Plesset perturbation MP2 ov ov o o o o
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.