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 |
| PM3 |
o |
| composite |
G1 |
e |
| G2MP2 |
e |
| G2 |
e |
| G3 |
e |
| G3B3 |
e |
| G3MP2 |
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 |
|
|
|
|
|
|
|
|
|
|
|
|
| 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 |
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
ov |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
ov |
|
|
|
ov |
|
|
|
ov |
ov |
|
ov |
|
|
|
|
|
| MP2FU |
|
|
ov |
|
|
|
|
|
ov |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
ov |
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
ov |
|
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 |
MP2FC |
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.
