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III.F.2.

Completed calculations for NO2 (Nitrogen dioxide)

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 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
ROHF   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   o         o                        
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
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  
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov ov ov
PBEPBEultrafine         ov                            
PBE1PBE         o                            
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      
PMP2         o   o                        
MP3             o                        
MP3=FULL         o   ov                        
B2PLYP                           ov          
Configuration interaction CID         ov                            
CISD   o     ov o                          
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov       ov ov       ov  
QCISD(T)         ov                            
Coupled Cluster CCD         ov                            
CCSD         ov                            
CCSD(T)   ov     ov   ov   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     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
CCSD(T)// B3LYP/6-31G* 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
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.