IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of H2N2
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | H2NN | 28647383 | Isodiazene | ||
b | N2H2 | 15626434 | (E)-diazene | 0.0 | |
c | N2H2 | 15626423 | (Z)-Diazene | 36.0 |
semi-empirical | AM1 | 230.7 a |
---|---|---|
PM3 | 50.1 a 0.0 b |
|
PM6 | 159.4 a 0.0 b |
|
composite | G1 | 97.2 a 0.0 b 21.7 c |
G2MP2 | 98.7 a 0.0 b 19.5 c |
|
G2 | 97.6 a 0.0 b 19.8 c |
|
G3 | 96.8 a 0.0 b 20.9 c |
|
G3B3 | 95.0 a 0.0 b 20.1 c |
|
G3MP2 | 0.0 b |
|
G4 | 94.9 a 0.0 b 20.0 c |
|
CBS-Q | 95.5 a 0.0 b 20.4 c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b 29.6 c |
0.0 b 30.8 c |
0.0 b 30.8 c |
0.0 b 35.0 c |
0.0 b 28.3 c |
0.0 b 27.3 c |
0.0 b 30.8 c |
0.0 b 28.6 c |
0.0 b 27.5 c |
0.0 b 23.1 c |
0.0 b |
0.0 b 30.4 c |
0.0 b 24.1 c |
0.0 b 24.2 c |
0.0 b 24.5 c |
0.0 b 25.9 c |
0.0 b 25.3 c |
0.0 b 25.2 c |
0.0 b |
0.0 b |
0.0 b |
0.0 b 25.3 c |
density functional | LSDA | 0.0 b 29.5 c |
0.0 b 20.8 c |
0.0 b 20.8 c |
0.0 b 24.2 c |
0.0 b 22.5 c |
0.0 b 21.8 c |
0.0 b 26.3 c |
0.0 b 23.2 c |
0.0 b 22.3 c |
0.0 b 17.4 c |
0.0 b 25.7 c |
0.0 b 18.0 c |
0.0 b 18.6 c |
0.0 b 21.0 c |
0.0 b 20.4 c |
0.0 b |
||||||
BLYP | 0.0 b 27.6 c |
0.0 b 19.7 c |
0.0 b 19.7 c |
0.0 b 21.9 c |
0.0 b 20.3 c |
0.0 b 19.7 c |
0.0 b 23.9 c |
0.0 b 20.6 c |
0.0 b 19.7 c |
0.0 b 15.7 c |
0.0 b 23.0 c |
0.0 b 15.8 c |
0.0 b 16.7 c |
0.0 b 18.7 c |
0.0 b |
||||||||
B1B95 | 0.0 b 29.4 c |
0.0 b 24.8 c |
0.0 b 24.8 c |
0.0 b 27.7 c |
0.0 b 24.1 c |
0.0 b 24.1 c |
0.0 b 34.6 c |
0.0 b 24.5 c |
0.0 b 23.4 c |
0.0 b 19.0 c |
0.0 b 26.5 c |
0.0 b 19.7 c |
0.0 b 20.0 c |
0.0 b 22.1 c |
0.0 b 21.5 c |
0.0 b |
|||||||
B3LYP | 0.0 b 28.4 c |
0.0 b 23.1 c |
0.0 b 23.1 c |
0.0 b 26.1 c |
0.0 b 22.9 c |
0.0 b 22.1 c |
0.0 b 26.3 c |
0.0 b 23.5 c |
0.0 b 22.4 c |
0.0 b 18.0 c |
0.0 b 25.7 c |
0.0 b 18.6 c |
0.0 b 19.2 c |
0.0 b 19.6 c |
0.0 b 21.3 c |
0.0 b 20.9 c |
0.0 b 20.9 c |
0.0 b |
0.0 b |
0.0 b |
|||
B3LYPultrafine | 0.0 b 23.1 c |
0.0 b 22.9 c |
0.0 b 22.1 c |
0.0 b 26.2 c |
0.0 b 23.4 c |
0.0 b 25.6 c |
0.0 b 18.5 c |
0.0 b 19.2 c |
0.0 b 21.3 c |
0.0 b 20.9 c |
|||||||||||||
B3PW91 | 0.0 b 29.1 c |
0.0 b 24.5 c |
0.0 b 24.5 c |
0.0 b 27.2 c |
0.0 b 23.7 c |
0.0 b 22.9 c |
0.0 b 26.7 c |
0.0 b 24.2 c |
0.0 b 23.0 c |
0.0 b 18.7 c |
0.0 b 26.0 c |
0.0 b 19.3 c |
0.0 b 19.6 c |
0.0 b |
|||||||||
mPW1PW91 | 0.0 b 29.4 c |
0.0 b 25.2 c |
0.0 b 25.2 c |
0.0 b 28.0 c |
0.0 b 24.3 c |
0.0 b 23.4 c |
0.0 b 27.2 c |
0.0 b 24.6 c |
0.0 b 23.4 c |
0.0 b 19.1 c |
0.0 b 26.5 c |
0.0 b 19.8 c |
0.0 b 20.0 c |
0.0 b 22.1 c |
0.0 b 21.5 c |
0.0 b |
|||||||
M06-2X | 0.0 b 29.6 c |
0.0 b 26.7 c |
0.0 b 26.7 c |
0.0 b 30.3 c |
0.0 b 25.3 c |
0.0 b 24.4 c |
0.0 b 28.1 c |
0.0 b 25.5 c |
0.0 b 24.4 c |
0.0 b 19.7 c |
0.0 b 27.6 c |
0.0 b 21.1 c |
0.0 b 20.8 c |
0.0 b 22.8 c |
0.0 b 22.3 c |
||||||||
PBEPBE | 0.0 b 28.7 c |
0.0 b 21.0 c |
0.0 b 21.0 c |
0.0 b 22.8 c |
0.0 b 21.1 c |
0.0 b 20.4 c |
0.0 b 24.4 c |
0.0 b 21.4 c |
0.0 b 20.4 c |
0.0 b 16.4 c |
0.0 b 23.6 c |
0.0 b 16.6 c |
0.0 b 17.1 c |
0.0 b 19.4 c |
0.0 b 19.0 c |
0.0 b |
|||||||
PBEPBEultrafine | 0.0 b 21.1 c |
0.0 b 21.1 c |
0.0 b 20.4 c |
0.0 b 24.4 c |
0.0 b 21.3 c |
0.0 b 23.6 c |
0.0 b 16.6 c |
0.0 b 17.1 c |
0.0 b 19.4 c |
0.0 b 19.0 c |
|||||||||||||
PBE1PBE | 0.0 b 29.6 c |
0.0 b 24.9 c |
0.0 b 24.9 c |
0.0 b 27.7 c |
0.0 b 24.1 c |
0.0 b 24.1 c |
0.0 b 27.1 c |
0.0 b 24.5 c |
0.0 b 23.4 c |
0.0 b 19.0 c |
0.0 b 26.5 c |
0.0 b 19.7 c |
0.0 b 19.9 c |
0.0 b 22.0 c |
0.0 b 21.4 c |
||||||||
HSEh1PBE | 0.0 b 29.4 c |
c |
0.0 b 24.7 c |
0.0 b 27.5 c |
0.0 b 24.0 c |
0.0 b 23.2 c |
c |
0.0 b 24.5 c |
0.0 b 23.3 c |
0.0 b 18.9 c |
0.0 b 26.4 c |
0.0 b 19.6 c |
c |
0.0 b 21.9 c |
0.0 b 21.4 c |
||||||||
TPSSh | 0.0 b 23.5 c |
0.0 b 23.5 c |
0.0 b 25.9 c |
0.0 b 22.8 c |
0.0 b 22.0 c |
0.0 b 25.7 c |
0.0 b 23.1 c |
0.0 b |
0.0 b 24.9 c |
0.0 b 18.4 c |
0.0 b 18.7 c |
0.0 b 20.8 c |
0.0 b 20.2 c |
||||||||||
wB97X-D | 0.0 b 27.0 c |
0.0 b 25.2 c |
0.0 b 28.1 c |
0.0 b 24.5 c |
0.0 b 27.4 c |
0.0 b 28.1 c |
0.0 b 21.1 c |
0.0 b 22.4 c |
|||||||||||||||
B97D3 | 0.0 b 21.1 c |
0.0 b 20.7 c |
0.0 b 23.8 c |
0.0 b 19.9 c |
0.0 b 18.6 c |
0.0 b 22.9 c |
0.0 b 16.7 c |
0.0 b 18.6 c |
|||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 b 34.1 c |
0.0 b 27.1 c |
0.0 b 27.1 c |
0.0 b 29.1 c |
0.0 b 25.6 c |
0.0 b 24.7 c |
c |
0.0 b |
0.0 b 25.7 c |
0.0 b 20.4 c |
0.0 b 28.8 c |
0.0 b 21.3 c |
0.0 b 21.2 c |
0.0 b 21.5 c |
0.0 b 23.0 c |
0.0 b 22.5 c |
0.0 b 22.3 c |
0.0 b |
0.0 b |
0.0 b |
||
MP2=FULL | 0.0 b 34.1 c |
0.0 b 27.1 c |
0.0 b 27.1 c |
0.0 b 29.1 c |
0.0 b 25.6 c |
0.0 b 24.7 c |
0.0 b 29.0 c |
0.0 b 27.3 c |
0.0 b 25.8 c |
0.0 b 20.3 c |
0.0 b 28.8 c |
0.0 b 21.3 c |
0.0 b 21.4 c |
0.0 b 21.6 c |
0.0 b 23.0 c |
0.0 b 23.3 c |
0.0 b 22.5 c |
0.0 b |
0.0 b |
0.0 b |
|||
MP3 | 0.0 b 24.9 c |
0.0 b 4.9 c |
0.0 b 27.8 c |
0.0 b 20.6 c |
0.0 b 21.1 c |
||||||||||||||||||
MP3=FULL | 0.0 b 25.0 c |
0.0 b 27.9 c |
0.0 b 27.8 c |
0.0 b 20.7 c |
0.0 b 21.4 c |
||||||||||||||||||
MP4 | 0.0 b |
0.0 b 24.6 c |
0.0 b 24.3 c |
0.0 b 24.2 c |
0.0 b |
0.0 b 27.0 c |
0.0 b 19.9 c |
0.0 b 20.3 c |
0.0 b 21.7 c |
0.0 b 21.4 c |
|||||||||||||
MP4=FULL | 0.0 b 24.6 c |
0.0 b 24.3 c |
0.0 b 24.3 c |
0.0 b 20.0 c |
0.0 b 20.5 c |
0.0 b 21.9 c |
0.0 b 22.3 c |
||||||||||||||||
B2PLYP | 0.0 b 30.3 c |
0.0 b 24.8 c |
0.0 b 24.8 c |
0.0 b 27.4 c |
0.0 b 24.0 c |
0.0 b 23.1 c |
0.0 b 27.3 c |
0.0 b 24.9 c |
0.0 b 23.7 c |
0.0 b 18.9 c |
0.0 b 26.8 c |
0.0 b 19.6 c |
0.0 b 19.9 c |
0.0 b 21.9 c |
0.0 b 21.4 c |
||||||||
B2PLYP=FULL | 0.0 b 30.3 c |
0.0 b 24.8 c |
0.0 b 24.8 c |
0.0 b 27.4 c |
0.0 b 24.0 c |
0.0 b 23.1 c |
0.0 b 27.3 c |
0.0 b 24.9 c |
0.0 b 23.7 c |
0.0 b 18.9 c |
0.0 b 26.8 c |
0.0 b 19.6 c |
0.0 b 20.0 c |
0.0 b 21.9 c |
0.0 b 21.6 c |
||||||||
Configuration interaction | CID | 0.0 b |
0.0 b 25.6 c |
0.0 b 25.6 c |
0.0 b 29.2 c |
0.0 b 25.8 c |
0.0 b 27.1 c |
0.0 b |
0.0 b |
||||||||||||||
CISD | 0.0 b |
0.0 b 25.2 c |
0.0 b 25.2 c |
0.0 b 28.6 c |
0.0 b 25.5 c |
0.0 b 26.8 c |
0.0 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b 23.9 c |
0.0 b 23.9 c |
0.0 b 26.8 c |
0.0 b 24.2 c |
0.0 b 23.2 c |
0.0 b 27.1 c |
0.0 b 25.7 c |
0.0 b 24.1 c |
0.0 b 19.7 c |
0.0 b 26.9 c |
0.0 b 19.9 c |
0.0 b 20.6 c |
0.0 b 22.0 c |
0.0 b 21.9 c |
0.0 b |
||||||
QCISD(T) | 0.0 b 23.6 c |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b 26.3 c |
0.0 b 19.3 c |
0.0 b 19.8 c |
0.0 b 21.3 c |
0.0 b 21.0 c |
0.0 b |
|||||||||||
QCISD(T)=FULL | 0.0 b 23.6 c |
0.0 b 26.6 c |
0.0 b 19.4 c |
0.0 b 20.1 c |
0.0 b 20.4 c |
0.0 b 21.4 c |
0.0 b 21.9 c |
0.0 b 21.2 c |
|||||||||||||||
QCISD(TQ) | 0.0 b 23.6 c |
0.0 b 26.6 c |
0.0 b 19.4 c |
0.0 b 19.9 c |
0.0 b 21.4 c |
0.0 b 21.1 c |
|||||||||||||||||
QCISD(TQ)=FULL | 0.0 b 23.6 c |
0.0 b 26.7 c |
0.0 b 19.5 c |
0.0 b 20.2 c |
0.0 b 21.5 c |
0.0 b 22.1 c |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 b |
0.0 b 24.8 c |
0.0 b 24.8 c |
0.0 b 27.9 c |
0.0 b 24.9 c |
0.0 b 23.9 c |
0.0 b 27.8 c |
0.0 b 26.3 c |
0.0 b 24.8 c |
0.0 b 20.3 c |
0.0 b 27.7 c |
0.0 b 20.7 c |
0.0 b 21.2 c |
0.0 b 22.7 c |
0.0 b 22.5 c |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD | 0.0 b 24.3 c |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b 19.8 c |
0.0 b 27.1 c |
0.0 b 20.0 c |
0.0 b 20.7 c |
0.0 b 21.1 c |
0.0 b 22.2 c |
0.0 b 22.0 c |
0.0 b 21.9 c |
0.0 b |
|||||||||
CCSD=FULL | 0.0 b 24.4 c |
0.0 b 19.7 c |
0.0 b 27.1 c |
0.0 b 20.1 c |
0.0 b 21.0 c |
0.0 b 21.4 c |
0.0 b 22.3 c |
0.0 b 23.0 c |
0.0 b 22.3 c |
||||||||||||||
CCSD(T) | 0.0 b 23.7 c |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b 26.4 c |
0.0 b 19.4 c |
0.0 b 19.9 c |
0.0 b 20.2 c |
0.0 b 21.4 c |
0.0 b 21.0 c |
NC |
0.0 b |
0.0 b |
0.0 b |
|||||||
CCSD(T)=FULL | 0.0 b 23.7 c |
0.0 b 26.4 c |
0.0 b 19.5 c |
0.0 b 20.2 c |
0.0 b 20.5 c |
0.0 b 21.5 c |
0.0 b 22.0 c |
0.0 b |
0.0 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b 39.4 c |
0.0 b 31.4 c |
0.0 b 38.4 c |
0.0 b 29.8 c |
0.0 b 32.6 c |
0.0 b 32.7 c |
0.0 b 25.5 c |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | 0.0 b 30.5 c |
0.0 b 26.0 c |
0.0 b 30.3 c |
0.0 b 24.9 c |
0.0 b 24.0 c |
0.0 b 24.0 c |
0.0 b 20.9 c |
|||
PBEPBE | 0.0 b 18.8 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 b 33.3 c |
0.0 b 28.7 c |
0.0 b 34.1 c |
0.0 b 28.3 c |
0.0 b 26.6 c |
0.0 b 26.8 c |
0.0 b 22.7 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
||
MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP4// HF/6-31G* | 0.0 b |
|||||
MP4// B3LYP/6-31G* | 0.0 b |
|||||
MP4// MP2/6-31G* | 0.0 b |
|||||
Coupled Cluster | CCSD// B3LYP/6-31G* | 0.0 b |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
||||
CCSD// MP2FC/6-31G* | 0.0 b |
|||||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
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.