return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for CH3NNCH3 ((E)-1,2-Dimethyldiazene)

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 ov
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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 ov  
BLYP 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 ov  
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
B3LYPultrafine         ov               ov ov ov ov  
B3PW91 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 ov  
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
PBEPBEultrafine         ov               ov ov ov ov  
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
HSEh1PBE ov ov ov ov ov ov o ov ov ov   ov ov ov ov ov  
TPSSh   ov ov ov ov ov ov ov   ov     ov ov ov ov  
wB97X-D     ov   ov   ov   ov     ov ov ov   ov  
B97D3   ov     ov   ov   ov   ov ov   ov   ov 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 daug-cc-pVTZ
Moller Plesset perturbation MP2 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 ov ov ov ov  
MP3         ov   ov                    
MP3=FULL         ov   ov                    
MP4   ov     ov       ov     ov ov o ov ov  
MP4=FULL   ov     ov       ov       ov ov ov ov  
B2PLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov o  
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov o ov  
B2PLYP=FULLultrafine         ov               ov ov   ov  
Configuration interaction CID   ov ov ov ov     ov                  
CISD   ov ov ov ov     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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
QCISD(T)         ov             ov ov ov ov o  
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
CCSD         ov             ov ov ov ov ov  
CCSD=FULL         ov             ov ov ov ov o  
CCSD(T)         ov             ov ov ov ov ov  
CCSD(T)=FULL         ov             ov ov ov o o  
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 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 ov     ov
density functional B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov     ov
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.