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III.F.2.

Completed calculations for C6H5NO2 (Nitrobenzene)

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

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 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
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
B3LYPultrafine         ov                 ov   ov  
B3PW91 ov           ov   ov ov         ov    
mPW1PW91 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
PBEPBEultrafine         ov                        
PBE1PBE         ov                        
HSEh1PBE         ov                        
TPSSh         ov   ov                    
Moller Plesset perturbation MP2 ov       ov   o   ov ov   o   ov      
MP2=FULL     ov           ov         ov      
MP3         ov   o                    
MP3=FULL         ov   ov                    
B2PLYP         ov                 ov      
B2PLYP=FULLultrafine         ov                        
Quadratic configuration interaction QCISD           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        

Single point energy calculations (select basis sets)
aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* e e
Coupled Cluster CCSD// MP2FC/6-31G*   e
CCSD(T)// MP2FC/6-31G*   e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1  
Moller Plesset perturbation MP2 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.