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III.F.2.

Completed calculations for NO3 (Nitrogen trioxide)

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
PM3 c3ov
composite G1 c1e
G2MP2 c1e
G2 c3e
G3 c3e
G3B3 c1e
G3MP2 c3e
G4 c1e c3e

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 cc-pV(T+d)Z
hartree fock HF c3ov c3ov c3ov c3ov c1ov c3ov c3ov c1ov c3ov c3ov   c3ov c1ov c3ov c3ov c3ov c3ov c1o
ROHF         c3ov                        
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
SVWN   c1ov     c1ov   c1ov                    
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov c1ov   c1ov
B1B95 c2ov c2ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov c2ov     c1ov c2ov c1ov   c1o
B3LYP c2ov c2ov c2ov c2ov c1o c1ov c1ov c1ov       c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine                           c1ov   c1ov c3ov  
B3PW91 c2ov c2ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov
mPW1PW91 c3ov c3ov c3ov c2ov c2ov c2ov c2ov c2ov c2ov       c2ov c2ov     c1o
M06-2X         c1ov                        
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov   c1ov c1ov   c1ov c1ov
PBEPBEultrafine         c1ov                        
PBE1PBE         c1o                        
HSEh1PBE         c1o                        
TPSSh         c1ov c3ov   c1ov c3ov                    
Moller Plesset perturbation MP2 c3ov c3ov c3ov c3ov   c3ov c3ov c3ov c3ov     c1ov c3ov c1ov c3ov   c1ov
MP2=FULL c2ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c1ov       c3ov c3ov c3ov   c1o
PMP2         c1o   c1o                    
MP3             c1o c3o                    
MP3=FULL         c1ov c3ov   c1ov c3ov                    
MP4 c3ov c3ov     c3ov                        
B2PLYP         c1o                 c1o      
B2PLYP=FULLultrafine         c1ov                        
Configuration interaction CID   c3ov     c3ov                        
CISD   c3ov     c3ov                        
Quadratic configuration interaction QCISD   c3ov   c3ov c1ov c3ov c3ov c3ov         c3ov c3ov     c1o
QCISD(T)         c1o                        
Coupled Cluster CCD   c3ov   c3ov c3ov c3ov c3ov c3ov         c3ov        
CCSD         c3ov                        
CCSD(T)         c1dnf                 c1o     c1o

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c3ov c3ov c3ov c3ov c3ov c3ov
density functional B1B95 c2ov c1ov        
B3LYP c3ov c2ov c3ov c2ov c2ov c2ov
Moller Plesset perturbation MP2 c3ov c3ov c3ov c3ov c3ov c3ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e   c1e   c1e
MP2FC// B3LYP/6-31G*   c1e c1e   c1e
MP2FC// MP2FC/6-31G*     c1e c1e c1e
MP4// HF/6-31G* c1e   c1e   c1e
MP4// B3LYP/6-31G*   c1e c1e   c1e
MP4// MP2/6-31G*     c1e   c1e
Coupled Cluster CCSD// MP2FC/6-31G*       c1e  
CCSD(T)// MP2FC/6-31G*       c1e  
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.