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III.F.2.

Completed calculations for ONNO (NO dimer)

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 c1o
composite G3MP2 c1e
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF   c1ov     c1ov       c1ov c1ov c1ov c1ov c1ov c2ov c3ov c1ov c1ov c1ov c1ov c1ov    
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov    
SVWN   c1ov     c1o   c1ov                          
B1B95   c1ov c1ov c1ov c1ov c1ov c1ov c1ov           c1ov c1ov c1ov c1ov c1ov    
B3LYP   c1ov     c1ov   c1ov         c1ov c1ov c2ov c3ov   c1ov   c1o c1ov    
M06-2X         c1ov                              
PBEPBE   c1ov     c1ov   c1ov         c1ov         c1ov      
HSEh1PBE         c1ov                              
Moller Plesset perturbation MP2FC   c1ov     c1o   c1ov           c1ov c2ov c3ov c1ov c1ov c1ov   c1ov c1ov c1ov
MP2FU         c1ov                 c1ov c1ov c1ov c1ov c1ov c1ov c1ov
MP4                             c1o          
B2PLYP         c1ov   c1ov                          
Coupled Cluster CCSD(T)         c1ov   c1ov         c1ov     c1ov c1ov c1ov c1ov c1ov c1ov
CCSD(T)=FULL         c1ov                 c1ov c1ov     c1ov   c1ov
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 c1ov c1ov        
Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* 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.