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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of N2O3

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a ONONO 122413358 Nitrosyl nitrite   sketch of Nitrosyl nitrite
b N2O3 10544737 Dinitrogen trioxide 0.0 sketch of Dinitrogen trioxide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3 66.9 a
0.0 b
PM6
0.0 b
composite G1 -11.2 a
0.0 b
G2MP2 -10.2 a
0.0 b
G2 -10.5 a
0.0 b
G3 -8.4 a
0.0 b
G3B3 -4.0 a
0.0 b
G3MP2
0.0 b
G4 -2.8 a
0.0 b
CBS-Q 46.7 a
0.0 b

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 -222.5 a
0.0 b
-95.3 a
0.0 b
-95.3 a
0.0 b
-53.4 a
0.0 b
-47.0 a
0.0 b
-47.0 a
0.0 b
-46.4 a
0.0 b
-41.7 a
0.0 b
-41.7 a
0.0 b
-39.4 a
0.0 b

0.0 b
-45.8 a
0.0 b
-40.4 a
0.0 b
-40.8 a
0.0 b
-41.6 a
0.0 b
-40.5 a
0.0 b

0.0 b
-40.6 a
0.0 b
density functional LSDA -96.4 a
0.0 b
-4.9 a
0.0 b
-4.9 a
0.0 b
29.0 a
0.0 b
25.6 a
0.0 b
25.6 a
0.0 b
25.3 a
0.0 b
38.4 a
0.0 b
38.4 a
0.0 b
30.3 a
0.0 b
  NC 33.7 a
0.0 b
31.9 a
0.0 b
26.9 a
0.0 b
NC
0.0 b
 
BLYP -106.8 a
0.0 b
-29.5 a
0.0 b
-29.5 a
0.0 b
2.8 a
0.0 b
10.8 a
0.0 b
10.8 a
0.0 b
11.3 a
0.0 b
19.7 a
0.0 b
19.7 a
0.0 b
16.5 a
0.0 b
  NC 15.9 a
0.0 b
16.4 a
0.0 b
   
0.0 b
 
B1B95 -99.2 a
0.0 b
7.3 a
0.0 b
7.3 a
0.0 b
48.0 a
0.0 b
38.1 a
0.0 b
38.4 a
0.0 b
40.1 a
0.0 b
49.3 a
0.0 b
49.3 a
0.0 b
42.1 a
0.0 b
  NC 45.8 a
0.0 b
12.3 a
0.0 b
10.4 a
0.0 b
11.6 a
0.0 b

0.0 b
 
B3LYP -121.9 a
0.0 b
NC -29.8 a
0.0 b
5.3 a
0.0 b
NC 5.6 a
0.0 b
6.6 a
0.0 b
15.7 a
0.0 b
15.7 a
0.0 b
10.6 a
0.0 b
  12.6 a
0.0 b
12.4 a
0.0 b
12.3 a
0.0 b
8.6 a
0.0 b
11.3 a
0.0 b

0.0 b
 
B3LYPultrafine         5.7 a
0.0 b
 
0.0 b
        NC NC 12.3 a
0.0 b
NC 11.3 a
0.0 b
   
B3PW91 -117.8 a
0.0 b
-25.6 a
0.0 b
-25.6 a
0.0 b
11.0 a
0.0 b
10.2 a
0.0 b
10.2 a
0.0 b
11.0 a
0.0 b
20.3 a
0.0 b
20.3 a
0.0 b
14.9 a
0.0 b
  NC 17.4 a
0.0 b
16.3 a
0.0 b
   
0.0 b
 
mPW1PW91 -122.9 a
0.0 b
-27.2 a
0.0 b
-27.2 a
0.0 b
9.8 a
0.0 b
7.6 a
0.0 b
7.6 a
0.0 b
8.3 a
0.0 b
17.5 a
0.0 b
17.5 a
0.0 b
12.2 a
0.0 b
  NC 15.1 a
0.0 b
13.6 a
0.0 b
NC NC
0.0 b
 
M06-2X NC NC -43.2 a
0.0 b
NC -8.0 a
0.0 b
NC NC NC NC NC   NC NC NC NC NC    
PBEPBE -101.8 a
0.0 b
-23.4 a
0.0 b
-23.4 a
0.0 b
11.8 a
0.0 b
18.5 a
0.0 b
18.5 a
0.0 b
18.7 a
0.0 b
27.8 a
0.0 b
27.8 a
0.0 b
23.2 a
0.0 b
  NC 24.4 a
0.0 b
23.3 a
0.0 b
NC NC
0.0 b
 
PBEPBEultrafine         18.6 a
0.0 b
            NC NC NC NC NC    
PBE1PBE NC NC NC NC 8.7 a
0.0 b
NC NC NC NC NC   NC NC NC NC NC    
HSEh1PBE NC -25.2 a
0.0 b
NC NC 9.7 a
0.0 b
NC
0.0 b
NC NC NC   NC NC 15.5 a
0.0 b
NC NC    
TPSSh   NC NC NC 8.9 a
0.0 b
NC 9.6 a
0.0 b
NC   13.8 a
0.0 b
  NC NC 13.9 a
0.0 b
NC NC    
wB97X-D     -32.0 a
0.0 b
  -1.7 a
0.0 b
  -1.0 a
0.0 b
 
0.0 b
    5.6 a
0.0 b
-1.0 a
0.0 b
5.3 a
0.0 b
  4.7 a
0.0 b
   
B97D3   -23.5 a
0.0 b
    22.9 a
0.0 b
  23.3 a
0.0 b
  31.1 a
0.0 b
  28.2 a
0.0 b
27.8 a
0.0 b
  28.0 a
0.0 b
  26.7 a
0.0 b
   
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 -89.6 a
0.0 b
-3.8 a
0.0 b
-3.8 a
0.0 b
26.6 a
0.0 b
22.7 a
0.0 b
22.7 a
0.0 b
  a 33.8 a
0.0 b
33.8 a
0.0 b
31.2 a
0.0 b
  25.4 a
0.0 b
34.1 a
0.0 b
25.8 a
0.0 b

0.0 b
26.3 a
0.0 b

0.0 b
 
MP2=FULL -89.5 a
0.0 b
-3.7 a
0.0 b
-3.7 a
0.0 b
26.6 a
0.0 b
23.5 a
0.0 b
23.5 a
0.0 b

0.0 b
34.6 a
0.0 b
34.6 a
0.0 b
32.9 a
0.0 b
  NC 34.6 a
0.0 b
28.8 a
0.0 b
  NC
0.0 b
 
MP3         -20.2 a
0.0 b
    a         NC NC NC        
MP3=FULL         -19.3 a
0.0 b
  -18.4 a
0.0 b
        NC NC NC        
MP4   NC     27.3 a
0.0 b
      35.7 a
0.0 b

0.0 b
  NC NC 24.4 a
0.0 b
NC      
MP4=FULL   NC             NC       NC NC NC NC    
B2PLYP        
0.0 b
               
0.0 b
       
Configuration interaction CID   -63.8 a
0.0 b
NC NC -27.0 a
0.0 b
    NC  
0.0 b
               
CISD   -64.0 a
0.0 b
NC NC -27.1 a
0.0 b
    NC  
0.0 b
               
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
0.0 b
-65.1 a
0.0 b
NC -28.1 a
0.0 b
-22.3 a
0.0 b
-22.3 a
0.0 b
-22.3 a
0.0 b
-11.2 a
0.0 b
-11.2 a
0.0 b
-11.2 a
0.0 b
  NC -11.5 a
0.0 b
-14.2 a
0.0 b
NC NC
0.0 b
 
QCISD(T)         -8.9 a
0.0 b
     
0.0 b
    NC NC NC NC NC    
Coupled Cluster CCD
0.0 b
-61.9 a
0.0 b
NC -20.8 a
0.0 b
-21.3 a
0.0 b
-21.3 a
0.0 b
-20.2 a
0.0 b
-10.8 a
0.0 b
-10.8 a
0.0 b
-10.4 a
0.0 b
  NC -10.2 a
0.0 b
-13.0 a
0.0 b
NC NC
0.0 b
 
CCSD         -23.2 a
0.0 b
            NC NC NC NC NC    
CCSD=FULL         NC             NC NC NC NC NC    
CCSD(T)         -7.1 a
0.0 b
     
0.0 b
    NC NC -1.3 a
0.0 b
NC NC
0.0 b
 
CCSD(T)=FULL         NC             NC NC NC NC NC    
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 -63.7 a
0.0 b
-52.7 a
0.0 b
-63.5 a
0.0 b
-48.9 a
0.0 b
-61.9 a
0.0 b
-61.9 a
0.0 b
    -40.1 a
0.0 b
density functional B1B95
0.0 b

0.0 b
             
B3LYP -7.8 a
0.0 b
-4.4 a
0.0 b
-8.2 a
0.0 b
-2.1 a
0.0 b
-1.6 a
0.0 b
-1.5 a
0.0 b
    13.0 a
0.0 b
PBEPBE                 23.8 a
0.0 b
Moller Plesset perturbation MP2 16.2 a
0.0 b
11.6 a
0.0 b
16.9 a
0.0 b
13.6 a
0.0 b
16.8 a
0.0 b
16.7 a
0.0 b
    26.5 a
0.0 b

Single point energy calculations (select basis sets)
cc-pVDZ
Moller Plesset perturbation MP2FC// HF/6-31G*
0.0 b
Coupled Cluster CCSD// HF/6-31G*
0.0 b
CCSD(T)// HF/6-31G*
0.0 b
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.