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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of H2N2

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a N2H2 15626423 (Z)-Diazene   sketch of (Z)-Diazene
b N2H2 15626434 trans-diazine 0.0 sketch of trans-diazine
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite CBS-Q 20.4 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 29.5 a
0.0 b
30.8 a
0.0 b
30.8 a
0.0 b
35.0 a
0.0 b
28.3 a
0.0 b
27.3 a
0.0 b
30.8 a
0.0 b
28.6 a
0.0 b
27.5 a
0.0 b
23.1 a
0.0 b
30.5 a
0.0 b
24.1 a
0.0 b
24.2 a
0.0 b
24.6 a
0.0 b
25.9 a
0.0 b
25.3 a
0.0 b
25.3 a
0.0 b
density functional LSDA 29.5 a
0.0 b
20.8 a
0.0 b
20.8 a
0.0 b
24.1 a
0.0 b
22.5 a
0.0 b
21.8 a
0.0 b
26.3 a
0.0 b
23.2 a
0.0 b
22.3 a
0.0 b
17.4 a
0.0 b
25.6 a
0.0 b
18.0 a
0.0 b
18.6 a
0.0 b
  21.0 a
0.0 b
20.4 a
0.0 b
 
SVWN   20.8 a
0.0 b
    22.5 a
0.0 b
21.8 a
0.0 b
26.3 a
0.0 b
23.2 a
0.0 b
22.2 a
0.0 b
17.3 a
0.0 b
  18.0 a
0.0 b
18.5 a
0.0 b
  20.9 a
0.0 b
20.4 a
0.0 b
 
BLYP 27.6 a
0.0 b
19.7 a
0.0 b
19.7 a
0.0 b
21.8 a
0.0 b
20.3 a
0.0 b
19.6 a
0.0 b
23.8 a
0.0 b
20.6 a
0.0 b
19.7 a
0.0 b
15.7 a
0.0 b
23.0 a
0.0 b
15.8 a
0.0 b
16.7 a
0.0 b
    18.7 a
0.0 b
 
B1B95 29.3 a
0.0 b
24.8 a
0.0 b
24.8 a
0.0 b
27.7 a
0.0 b
24.1 a
0.0 b
24.1 a
0.0 b
34.6 a
0.0 b
24.5 a
0.0 b
23.4 a
0.0 b
19.0 a
0.0 b
26.5 a
0.0 b
19.7 a
0.0 b
20.0 a
0.0 b
  22.1 a
0.0 b
21.5 a
0.0 b
 
B3LYP 28.4 a
0.0 b
23.0 a
0.0 b
23.0 a
0.0 b
26.1 a
0.0 b
22.9 a
0.0 b
22.1 a
0.0 b
26.2 a
0.0 b
23.5 a
0.0 b
22.4 a
0.0 b
18.0 a
0.0 b
25.7 a
0.0 b
18.5 a
0.0 b
19.2 a
0.0 b
19.7 a
0.0 b
21.3 a
0.0 b
20.9 a
0.0 b
20.9 a
0.0 b
B3LYPultrafine   23.1 a
0.0 b
    22.9 a
0.0 b
22.1 a
0.0 b
26.2 a
0.0 b
23.4 a
0.0 b
    25.6 a
0.0 b
18.5 a
0.0 b
19.1 a
0.0 b
  21.3 a
0.0 b
20.9 a
0.0 b
 
B3PW91 29.1 a
0.0 b
24.5 a
0.0 b
24.5 a
0.0 b
27.2 a
0.0 b
23.7 a
0.0 b
22.9 a
0.0 b
26.7 a
0.0 b
24.2 a
0.0 b
23.0 a
0.0 b
18.7 a
0.0 b
26.0 a
0.0 b
19.3 a
0.0 b
19.6 a
0.0 b
       
mPW1PW91 29.4 a
0.0 b
25.2 a
0.0 b
25.4 a
0.0 b
28.1 a
0.0 b
24.2 a
0.0 b
23.4 a
0.0 b
27.2 a
0.0 b
24.6 a
0.0 b
23.4 a
0.0 b
19.1 a
0.0 b
26.4 a
0.0 b
19.7 a
0.0 b
20.0 a
0.0 b
  22.1 a
0.0 b
21.5 a
0.0 b
 
M06-2X 29.6 a
0.0 b
26.7 a
0.0 b
26.7 a
0.0 b
30.2 a
0.0 b
25.3 a
0.0 b
24.4 a
0.0 b
28.1 a
0.0 b
25.5 a
0.0 b
24.4 a
0.0 b
19.7 a
0.0 b
27.6 a
0.0 b
21.1 a
0.0 b
20.8 a
0.0 b
  22.7 a
0.0 b
22.3 a
0.0 b
 
PBEPBE 28.7 a
0.0 b
21.0 a
0.0 b
21.0 a
0.0 b
22.8 a
0.0 b
21.1 a
0.0 b
20.4 a
0.0 b
24.4 a
0.0 b
21.3 a
0.0 b
20.4 a
0.0 b
16.4 a
0.0 b
23.6 a
0.0 b
16.6 a
0.0 b
17.1 a
0.0 b
  19.4 a
0.0 b
18.9 a
0.0 b
 
PBEPBEultrafine   21.1 a
0.0 b
    21.1 a
0.0 b
20.4 a
0.0 b
24.4 a
0.0 b
21.3 a
0.0 b
    23.5 a
0.0 b
16.6 a
0.0 b
17.1 a
0.0 b
  19.4 a
0.0 b
19.0 a
0.0 b
 
PBE1PBE 29.5 a
0.0 b
24.9 a
0.0 b
24.9 a
0.0 b
27.7 a
0.0 b
24.1 a
0.0 b
24.1 a
0.0 b
27.1 a
0.0 b
24.5 a
0.0 b
23.4 a
0.0 b
19.0 a
0.0 b
26.4 a
0.0 b
19.7 a
0.0 b
19.8 a
0.0 b
  22.0 a
0.0 b
21.4 a
0.0 b
 
HSEh1PBE 29.4 a
0.0 b
-47.1 a
0.0 b
24.7 a
0.0 b
27.5 a
0.0 b
24.0 a
0.0 b
23.1 a
0.0 b
-48.7 a
0.0 b
24.4 a
0.0 b
23.3 a
0.0 b
18.9 a
0.0 b
26.4 a
0.0 b
19.6 a
0.0 b
-55.4 a
0.0 b
  21.9 a
0.0 b
21.4 a
0.0 b
 
TPSSh   23.5 a
0.0 b
23.5 a
0.0 b
25.8 a
0.0 b
22.8 a
0.0 b
22.0 a
0.0 b
25.7 a
0.0 b
23.1 a
0.0 b
    27.3 a
0.0 b
18.3 a
0.0 b
18.7 a
0.0 b
  20.7 a
0.0 b
20.2 a
0.0 b
 
wB97X-D     27.0 a
0.0 b
  25.2 a
0.0 b
  28.1 a
0.0 b
  24.4 a
0.0 b
  29.5 a
0.0 b
28.1 a
0.0 b
21.1 a
0.0 b
    22.4 a
0.0 b
 
B97D3   21.1 a
0.0 b
    20.6 a
0.0 b
      19.8 a
0.0 b
            18.5 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 34.1 a
0.0 b
27.1 a
0.0 b
27.1 a
0.0 b
29.1 a
0.0 b
25.6 a
0.0 b
24.6 a
0.0 b
    25.7 a
0.0 b
20.4 a
0.0 b
28.9 a
0.0 b
21.3 a
0.0 b
21.2 a
0.0 b
21.5 a
0.0 b
22.9 a
0.0 b
22.4 a
0.0 b
22.4 a
0.0 b
MP2=FULL 34.1 a
0.0 b
27.1 a
0.0 b
27.1 a
0.0 b
29.1 a
0.0 b
25.6 a
0.0 b
24.7 a
0.0 b
28.9 a
0.0 b
27.3 a
0.0 b
25.7 a
0.0 b
20.3 a
0.0 b
28.8 a
0.0 b
21.3 a
0.0 b
21.4 a
0.0 b
21.7 a
0.0 b
23.0 a
0.0 b
23.3 a
0.0 b
22.6 a
0.0 b
MP3         24.9 a
0.0 b
  4.9 a
0.0 b
      27.7 a
0.0 b
20.6 a
0.0 b
21.1 a
0.0 b
       
MP3=FULL         25.0 a
0.0 b
  27.9 a
0.0 b
      29.9 a
0.0 b
20.6 a
0.0 b
21.4 a
0.0 b
       
MP4   24.6 a
0.0 b
    24.2 a
0.0 b
      24.2 a
0.0 b
  27.0 a
0.0 b
19.9 a
0.0 b
20.2 a
0.0 b
    21.4 a
0.0 b
 
MP4=FULL   24.6 a
0.0 b
    24.2 a
0.0 b
      24.3 a
0.0 b
    20.0 a
0.0 b
20.5 a
0.0 b
  21.8 a
0.0 b
22.3 a
0.0 b
 
B2PLYP 30.3 a
0.0 b
24.8 a
0.0 b
24.8 a
0.0 b
27.4 a
0.0 b
24.0 a
0.0 b
23.1 a
0.0 b
27.3 a
0.0 b
24.9 a
0.0 b
23.6 a
0.0 b
18.9 a
0.0 b
26.8 a
0.0 b
19.6 a
0.0 b
19.9 a
0.0 b
  21.8 a
0.0 b
21.4 a
0.0 b
 
B2PLYP=FULL 30.3 a
0.0 b
24.8 a
0.0 b
24.8 a
0.0 b
27.4 a
0.0 b
24.0 a
0.0 b
23.1 a
0.0 b
27.3 a
0.0 b
24.9 a
0.0 b
23.6 a
0.0 b
18.9 a
0.0 b
26.8 a
0.0 b
19.6 a
0.0 b
19.9 a
0.0 b
  21.9 a
0.0 b
21.6 a
0.0 b
 
Configuration interaction CID   25.6 a
0.0 b
25.6 a
0.0 b
29.2 a
0.0 b
25.8 a
0.0 b
    27.1 a
0.0 b
                 
CISD   25.2 a
0.0 b
25.2 a
0.0 b
28.6 a
0.0 b
25.4 a
0.0 b
    26.8 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   23.9 a
0.0 b
23.9 a
0.0 b
26.7 a
0.0 b
24.2 a
0.0 b
23.2 a
0.0 b
27.1 a
0.0 b
25.6 a
0.0 b
24.0 a
0.0 b
19.7 a
0.0 b
26.9 a
0.0 b
19.8 a
0.0 b
20.6 a
0.0 b
  22.0 a
0.0 b
21.9 a
0.0 b
 
QCISD(T)         23.6 a
0.0 b
          26.3 a
0.0 b
19.3 a
0.0 b
19.8 a
0.0 b
  21.3 a
0.0 b
21.0 a
0.0 b
 
QCISD(T)=FULL         23.6 a
0.0 b
  26.6 a
0.0 b
        19.4 a
0.0 b
20.1 a
0.0 b
22.0 a
0.0 b
21.4 a
0.0 b
21.9 a
0.0 b
22.8 a
0.0 b
QCISD(TQ)         23.6 a
0.0 b
  26.6 a
0.0 b
        19.4 a
0.0 b
19.9 a
0.0 b
  21.4 a
0.0 b
21.1 a
0.0 b
 
QCISD(TQ)=FULL         23.6 a
0.0 b
  26.7 a
0.0 b
        19.4 a
0.0 b
20.2 a
0.0 b
  21.5 a
0.0 b
22.1 a
0.0 b
 
Coupled Cluster CCD   24.8 a
0.0 b
24.8 a
0.0 b
27.9 a
0.0 b
24.9 a
0.0 b
23.9 a
0.0 b
27.8 a
0.0 b
26.3 a
0.0 b
24.8 a
0.0 b
20.2 a
0.0 b
27.7 a
0.0 b
20.6 a
0.0 b
21.2 a
0.0 b
  22.7 a
0.0 b
22.5 a
0.0 b
 
CCSD         24.3 a
0.0 b
        19.8 a
0.0 b
27.0 a
0.0 b
20.0 a
0.0 b
20.7 a
0.0 b
21.1 a
0.0 b
22.2 a
0.0 b
22.0 a
0.0 b
21.9 a
0.0 b
CCSD=FULL         24.4 a
0.0 b
        19.7 a
0.0 b
27.1 a
0.0 b
20.1 a
0.0 b
21.0 a
0.0 b
21.4 a
0.0 b
22.3 a
0.0 b
23.0 a
0.0 b
22.3 a
0.0 b
CCSD(T)         23.7 a
0.0 b
          26.3 a
0.0 b
19.4 a
0.0 b
19.9 a
0.0 b
20.3 a
0.0 b
21.4 a
0.0 b
21.0 a
0.0 b
 
CCSD(T)=FULL         23.7 a
0.0 b
          26.4 a
0.0 b
19.5 a
0.0 b
20.1 a
0.0 b
20.5 a
0.0 b
21.5 a
0.0 b
22.0 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 39.4 a
0.0 b
31.3 a
0.0 b
38.4 a
0.0 b
29.8 a
0.0 b
32.6 a
0.0 b
32.7 a
0.0 b
density functional B3LYP 30.4 a
0.0 b
25.9 a
0.0 b
30.3 a
0.0 b
24.9 a
0.0 b
23.9 a
0.0 b
24.0 a
0.0 b
Moller Plesset perturbation MP2 33.3 a
0.0 b
28.6 a
0.0 b
34.1 a
0.0 b
28.3 a
0.0 b
26.6 a
0.0 b
26.8 a
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.