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Completed calculations for N2O5 (Dinitrogen pentoxide)

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 PM3 c1o c2o
composite G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e

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 daug-cc-pVTZ
hartree fock HF         c1ov c2o c1ov   c1ov       c1ov c1ov c1ov     c1ov c1ov c2o
density functional LSDA c1ov c1ov c1ov                              
BLYP         c1o c2ov                          
B3LYP c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov   c1o c2ov c2ov c2ov c1ov c2ov c2ov  
B3LYPultrafine                               c1ov    
M06-2X     c1ov c2ov   c1ov           c1ov              
PBE1PBE         c1ov                          
HSEh1PBE   c1o     c1ov   c1o             c1ov        
TPSSh         c1o c2ov   c1o c2ov     c1ov c2ov       c1ov c2ov        
wB97X-D     c1o c2ov   c1ov c2ov   c1o c2ov   c1ov c2ov     c1o c2ov c1o c2ov c1ov c2ov   c1ov c2ov    
B97D3   c1o c2ov     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   c2ov c2ov   c1ov c2ov c2ov   c1ov c2ov       c1ov c2ov          
MP3             c1o c2o                      
MP3=FULL         c1ov c2o   c1o c2ov                      
B2PLYP         c1ov                 c1ov c2ov        
B2PLYP=FULLultrafine         c1ov               c1ov c1ov   c1ov    
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD         c2ov                          
Coupled Cluster CCD         c2ov                          
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF c1ov c1ov   c1ov c1ov c1ov     c1ov c2o
density functional B3LYP c2ov c2ov c2ov c2ov c2ov c2ov     c1ov c2ov
PBEPBE                 c1ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov   c2ov c2ov c2ov     c1ov c2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c2e
Coupled Cluster CCSD// MP2FC/6-31G* c2e
CCSD(T)// MP2FC/6-31G* c2e
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.