return to home page

IV.A.4. (XIV.F.)

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

Isomers of F2N2

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a N2F2 13776620 Dinitrogen difluoride, (E)- 5.6 sketch of Dinitrogen difluoride, (E)-
b N2F2 13812436 (Z)-Difluorodiazene 0.0 sketch of (Z)-Difluorodiazene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 2.7 a
0.0 b
G2MP2 3.6 a
0.0 b
G2 4.1 a
0.0 b
G3 4.6 a
0.0 b
G3B3 4.5 a
0.0 b
G3MP2 3.9 a
0.0 b
CBS-Q -1.4 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -0.7 a
0.0 b
5.1 a
0.0 b
5.1 a
0.0 b
2.5 a
0.0 b
  -4.2 a
0.0 b
  -4.3 a
0.0 b
-4.3 a
0.0 b
-5.2 a
0.0 b
-7.6 a
0.0 b
-8.2 a
0.0 b
-2.3 a
0.0 b
-5.9 a
0.0 b
-6.7 a
0.0 b
-7.7 a
0.0 b
-5.9 a
0.0 b
density functional LSDA 8.3 a
0.0 b
26.7 a
0.0 b
26.7 a
0.0 b
32.7 a
0.0 b
15.6 a
0.0 b
15.6 a
0.0 b
13.6 a
0.0 b
18.2 a
0.0 b
18.2 a
0.0 b
15.0 a
0.0 b
    18.1 a
0.0 b
15.3 a
0.0 b
13.8 a
0.0 b
  15.3 a
0.0 b
SVWN   26.7 a
0.0 b
    15.6 a
0.0 b
  13.6 a
0.0 b
                   
BLYP 6.8 a
0.0 b
22.7 a
0.0 b
22.7 a
0.0 b
30.8 a
0.0 b
15.2 a
0.0 b
15.2 a
0.0 b
14.1 a
0.0 b
18.7 a
0.0 b
18.7 a
0.0 b
15.1 a
0.0 b
    17.7 a
0.0 b
16.1 a
0.0 b
13.8 a
0.0 b
  16.1 a
0.0 b
B1B95 5.9 a
0.0 b
18.2 a
0.0 b
18.2 a
0.0 b
22.8 a
0.0 b
8.1 a
0.0 b
8.8 a
0.0 b
6.4 a
0.0 b
10.2 a
0.0 b
10.2 a
0.0 b
8.5 a
0.0 b
    11.0 a
0.0 b
6.8 a
0.0 b
6.0 a
0.0 b
  6.8 a
0.0 b
B3LYP 6.3 a
0.0 b
18.9 a
0.0 b
18.9 a
0.0 b
22.9 a
0.0 b
9.6 a
0.0 b
9.6 a
0.0 b
7.2 a
0.0 b
11.4 a
0.0 b
11.4 a
0.0 b
9.1 a
0.0 b
6.9 a
0.0 b
8.0 a
0.0 b
11.6 a
0.0 b
9.0 a
0.0 b
7.2 a
0.0 b
6.9 a
0.0 b
9.0 a
0.0 b
B3LYPultrafine         9.4 a
0.0 b
                9.0 a
0.0 b
     
B3PW91 6.0 a
0.0 b
18.6 a
0.0 b
18.6 a
0.0 b
23.0 a
0.0 b
9.2 a
0.0 b
9.2 a
0.0 b
7.1 a
0.0 b
10.8 a
0.0 b
10.8 a
0.0 b
8.7 a
0.0 b
    11.3 a
0.0 b
8.5 a
0.0 b
7.2 a
0.0 b
  8.5 a
0.0 b
mPW1PW91 5.8 a
0.0 b
17.7 a
0.0 b
17.8 a
0.0 b
21.4 a
0.0 b
8.3 a
0.0 b
8.3 a
0.0 b
5.8 a
0.0 b
9.6 a
0.0 b
9.6 a
0.0 b
7.6 a
0.0 b
    10.3 a
0.0 b
7.3 a
0.0 b
5.9 a
0.0 b
  7.3 a
0.0 b
M06-2X         4.6 a
0.0 b
                       
PBEPBE 7.3 a
0.0 b
23.1 a
0.0 b
23.1 a
0.0 b
32.1 a
0.0 b
15.5 a
0.0 b
15.5 a
0.0 b
14.1 a
0.0 b
18.5 a
0.0 b
18.5 a
0.0 b
15.1 a
0.0 b
14.0 a
0.0 b
    15.8 a
0.0 b
13.9 a
0.0 b
13.9 a
0.0 b
15.8 a
0.0 b
PBEPBEultrafine         15.4 a
0.0 b
                       
PBE1PBE         8.6 a
0.0 b
                       
HSEh1PBE         8.7 a
0.0 b
                       
TPSSh             9.8 a
0.0 b
                   
Moller Plesset perturbation MP2 0.5 a
0.0 b
14.0 a
0.0 b
14.0 a
0.0 b
21.4 a
0.0 b
  7.9 a
0.0 b
  8.2 a
0.0 b
8.2 a
0.0 b
7.4 a
0.0 b
  5.1 a
0.0 b
9.9 a
0.0 b
6.9 a
0.0 b
5.8 a
0.0 b
  6.9 a
0.0 b
MP2=FULL   14.0 a
0.0 b
      8.0 a
0.0 b
5.1 a
0.0 b
8.2 a
0.0 b
8.2 a
0.0 b
      9.9 a
0.0 b
  5.9 a
0.0 b
   
MP3         2.6 a
0.0 b
                       
MP3=FULL         2.7 a
0.0 b
  -0.8 a
0.0 b
                   
MP4         8.2 a
0.0 b
                       
B2PLYP         9.9 a
0.0 b
                9.2 a
0.0 b
     
Configuration interaction CID         1.5 a
0.0 b
                       
Quadratic configuration interaction QCISD   13.8 a
0.0 b
    5.6 a
0.0 b
    5.6 a
0.0 b
                 
Coupled Cluster CCD         2.5 a
0.0 b
                       
CCSD         4.8 a
0.0 b
                       
CCSD(T)         6.9 a
0.0 b
                6.2 a
0.0 b
    6.2 a
0.0 b

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -2.4 a
0.0 b
-5.3 a
0.0 b
-2.1 a
0.0 b
-5.2 a
0.0 b
2.9 a
0.0 b
2.8 a
0.0 b
density functional B1B95 18.0 a
0.0 b
6.5 a
0.0 b
       
B3LYP 19.2 a
0.0 b
8.4 a
0.0 b
19.3 a
0.0 b
8.9 a
0.0 b
24.3 a
0.0 b
24.5 a
0.0 b
Moller Plesset perturbation MP2 15.9 a
0.0 b
6.5 a
0.0 b
16.6 a
0.0 b
7.1 a
0.0 b
21.3 a
0.0 b
21.3 a
0.0 b

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 4.2 a
0.0 b
10.7 a
0.0 b
6.4 a
0.0 b
26.7 a
0.0 b
6.4 a
0.0 b
MP2FC// B3LYP/6-31G*   10.2 a
0.0 b
6.9 a
0.0 b
5.9 a
0.0 b
6.9 a
0.0 b
MP4// HF/6-31G* 5.6 a
0.0 b
7.8 a
0.0 b
7.6 a
0.0 b
  7.6 a
0.0 b
MP4// B3LYP/6-31G*   10.9 a
0.0 b
8.3 a
0.0 b
  8.3 a
0.0 b
Coupled Cluster CCSD// HF/6-31G*   7.0 a
0.0 b
3.0 a
0.0 b
  3.0 a
0.0 b
CCSD(T)// HF/6-31G*   9.4 a
0.0 b
5.6 a
0.0 b
  5.6 a
0.0 b
CCSD// B3LYP/6-31G*   6.2 a
0.0 b
     
CCSD(T)// B3LYP/6-31G*   8.8 a
0.0 b
     
CCSD(T)//B3LYP/6-31G(2df,p)     6.5 a
0.0 b
  6.5 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.