IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C3H7+
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CHCH3+ | 2025550 | Isopropyl cation | ||
b | C3H7+ | 9000920 | cyclopropane, protonated |
composite | G3B3 | 0.0 a 42.0 b |
---|---|---|
G4 | 0.0 a 41.0 b |
|
CBS-Q | 0.0 a 40.1 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 88.9 b |
0.0 a 78.7 b |
0.0 a 64.4 b |
0.0 a 64.9 b |
0.0 a 65.1 b |
0.0 a 62.8 b |
0.0 a 63.2 b |
0.0 a 61.6 b |
0.0 a 63.1 b |
0.0 a 68.6 b |
0.0 a 62.4 b |
0.0 a 62.2 b |
0.0 a 65.0 b |
0.0 a 62.1 b |
0.0 a 62.2 b |
||
density functional | LSDA | 0.0 a 46.2 b |
0.0 a 54.9 b |
0.0 a 54.9 b |
0.0 a 57.2 b |
0.0 a 38.0 b |
0.0 a 35.5 b |
0.0 a 35.3 b |
0.0 a 40.7 b |
0.0 a 33.5 b |
0.0 a 38.6 b |
0.0 a 37.6 b |
0.0 a 36.8 b |
0.0 a 33.2 b |
0.0 a 36.3 b |
|||
BLYP | 0.0 a 58.1 b |
0.0 a 63.6 b |
0.0 a 53.4 b |
0.0 a 53.9 b |
0.0 a 54.2 b |
0.0 a 55.0 b |
0.0 a 54.7 b |
0.0 a 52.1 b |
0.0 a 56.0 b |
0.0 a 54.3 b |
0.0 a 52.8 b |
0.0 a 53.9 b |
||||||
B1B95 | 0.0 a 52.1 b |
0.0 a 46.8 b |
0.0 a 46.8 b |
0.0 a 55.5 b |
0.0 a 38.3 b |
0.0 a 38.3 b |
0.0 a 38.4 b |
0.0 a 38.7 b |
0.0 a 38.7 b |
0.0 a 35.9 b |
0.0 a 39.7 b |
0.0 a 42.1 b |
0.0 a 37.2 b |
0.0 a 37.4 b |
0.0 a 36.9 b |
|||
B3LYP | 0.0 a 64.6 b |
0.0 a 51.3 b |
0.0 a 51.8 b |
0.0 a 52.0 b |
0.0 a 52.3 b |
0.0 a 52.2 b |
0.0 a 50.0 b |
0.0 a 53.3 b |
0.0 a 55.8 b |
0.0 a 51.8 b |
0.0 a 51.4 b |
0.0 a 51.2 b |
0.0 a 51.4 b |
0.0 a 51.4 b |
||||
B3LYPultrafine | 0.0 a 51.2 b |
0.0 a 51.7 b |
0.0 a 51.8 b |
0.0 a 52.2 b |
0.0 a 53.2 b |
0.0 a 55.7 b |
0.0 a 51.7 b |
0.0 a 51.1 b |
0.0 a 51.3 b |
|||||||||
B3PW91 | 0.0 a 51.0 b |
0.0 a 51.0 b |
0.0 a 60.2 b |
0.0 a 44.2 b |
0.0 a 44.4 b |
0.0 a 44.5 b |
0.0 a 45.3 b |
0.0 a 45.1 b |
0.0 a 42.7 b |
0.0 a 46.1 b |
0.0 a 48.4 b |
0.0 a 44.4 b |
0.0 a 43.8 b |
0.0 a 44.0 b |
||||
mPW1PW91 | 0.0 a 56.7 b |
0.0 a 49.8 b |
0.0 a 49.8 b |
0.0 a 59.5 b |
0.0 a 42.6 b |
0.0 a 42.7 b |
0.0 a 42.7 b |
0.0 a 43.5 b |
0.0 a 43.3 b |
0.0 a 40.9 b |
0.0 a 44.4 b |
0.0 a 46.8 b |
0.0 a 42.7 b |
0.0 a 42.2 b |
0.0 a 42.3 b |
|||
M06-2X | 0.0 a 45.4 b |
0.0 a 49.6 b |
0.0 a 32.9 b |
0.0 a 32.6 b |
0.0 a 32.7 b |
0.0 a 32.9 b |
0.0 a 32.6 b |
0.0 a 30.5 b |
0.0 a 33.3 b |
0.0 a 35.6 b |
0.0 a 32.4 b |
0.0 a 31.4 b |
0.0 a 32.4 b |
|||||
PBEPBE | 0.0 a 53.6 b |
0.0 a 51.6 b |
0.0 a 51.6 b |
0.0 a 59.7 b |
0.0 a 44.8 b |
0.0 a 44.9 b |
0.0 a 45.0 b |
0.0 a 46.1 b |
0.0 a 45.7 b |
0.0 a 42.8 b |
0.0 a 46.9 b |
0.0 a 48.6 b |
0.0 a 44.7 b |
0.0 a 43.4 b |
0.0 a 44.2 b |
|||
PBEPBEultrafine | 0.0 a 51.3 b |
0.0 a 44.7 b |
0.0 a 44.8 b |
0.0 a 44.9 b |
0.0 a 45.9 b |
0.0 a 46.8 b |
0.0 a 48.4 b |
0.0 a 44.5 b |
0.0 a 43.2 b |
0.0 a 44.0 b |
||||||||
PBE1PBE | 0.0 a 55.5 b |
0.0 a 49.7 b |
0.0 a 49.7 b |
0.0 a 59.1 b |
0.0 a 41.5 b |
0.0 a 41.5 b |
0.0 a 41.4 b |
0.0 a 42.2 b |
0.0 a 41.9 b |
0.0 a 39.5 b |
0.0 a 42.8 b |
0.0 a 45.1 b |
0.0 a 41.0 b |
0.0 a 40.6 b |
0.0 a 40.6 b |
|||
HSEh1PBE | 0.0 a 56.4 b |
0.0 a 51.4 b |
0.0 a 51.4 b |
0.0 a 60.3 b |
0.0 a 42.9 b |
0.0 a 42.8 b |
0.0 a 42.9 b |
0.0 a 43.6 b |
0.0 a 43.3 b |
0.0 a 40.9 b |
0.0 a 44.4 b |
0.0 a 46.6 b |
0.0 a 42.6 b |
0.0 a 42.0 b |
0.0 a 42.2 b |
|||
TPSSh | 0.0 a 50.8 b |
0.0 a 41.4 b |
0.0 a 41.4 b |
0.0 a 51.4 b |
0.0 a 36.8 b |
0.0 a 37.4 b |
0.0 a 37.5 b |
0.0 a 37.9 b |
0.0 a 38.0 b |
0.0 a 35.3 b |
0.0 a 39.2 b |
0.0 a 41.5 b |
0.0 a 37.4 b |
0.0 a 36.7 b |
0.0 a 36.7 b |
0.0 a 37.0 b |
||
wB97X-D | 0.0 a 55.9 b |
0.0 a 58.0 b |
0.0 a 42.6 b |
0.0 a 43.3 b |
0.0 a 43.4 b |
0.0 a 43.7 b |
0.0 a 44.0 b |
0.0 a 41.6 b |
0.0 a 44.7 b |
0.0 a 47.6 b |
0.0 a 43.3 b |
0.0 a 43.3 b |
0.0 a 43.4 b |
0.0 a 42.9 b |
0.0 a 43.2 b |
|||
B97D3 | 0.0 a 60.1 b |
0.0 a 62.3 b |
0.0 a 50.9 b |
0.0 a 51.5 b |
0.0 a 51.6 b |
0.0 a 51.9 b |
0.0 a 51.6 b |
0.0 a 49.2 b |
0.0 a 53.1 b |
0.0 a 55.4 b |
0.0 a 51.3 b |
0.0 a 50.8 b |
0.0 a 50.3 b |
0.0 a 51.0 b |
0.0 a 50.8 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 | 0.0 a 48.1 b |
0.0 a 30.1 b |
0.0 a 30.1 b |
0.0 a 42.6 b |
0.0 a 27.1 b |
0.0 a 26.2 b |
0.0 a 26.2 b |
0.0 a 23.6 b |
0.0 a 22.8 b |
0.0 a 21.6 b |
0.0 a 25.3 b |
0.0 a 28.6 b |
0.0 a 22.1 b |
0.0 a 22.0 b |
0.0 a 24.7 b |
0.0 a 21.2 b |
0.0 a 21.5 b |
MP2=FULL | 0.0 a 48.2 b |
0.0 a 30.2 b |
0.0 a 30.2 b |
0.0 a 42.6 b |
0.0 a 27.1 b |
0.0 a 26.2 b |
0.0 a 26.2 b |
0.0 a 23.7 b |
0.0 a 23.0 b |
0.0 a 20.5 b |
0.0 a 25.0 b |
0.0 a 28.9 b |
0.0 a 22.5 b |
0.0 a 22.4 b |
0.0 a 24.3 b |
0.0 a 20.4 b |
0.0 a 22.1 b |
|
MP3 | 0.0 a 37.8 b |
0.0 a 36.5 b |
0.0 a 34.9 b |
0.0 a 39.4 b |
0.0 a 33.4 b |
|||||||||||||
MP3=FULL | 0.0 a 35.8 b |
0.0 a 35.8 b |
0.0 a 49.4 b |
0.0 a 37.9 b |
0.0 a 36.4 b |
0.0 a 36.5 b |
0.0 a 34.8 b |
0.0 a 33.8 b |
0.0 a 31.7 b |
0.0 a 34.7 b |
0.0 a 39.6 b |
0.0 a 33.9 b |
0.0 a 35.0 b |
|||||
MP4 | 0.0 a 35.8 b |
0.0 a 30.3 b |
0.0 a 31.5 b |
0.0 a 37.1 b |
0.0 a 33.1 b |
|||||||||||||
MP4=FULL | 0.0 a 35.9 b |
0.0 a 30.6 b |
0.0 a 37.4 b |
0.0 a 32.2 b |
||||||||||||||
B2PLYP | 0.0 a 57.6 b |
0.0 a 45.7 b |
0.0 a 45.7 b |
0.0 a 58.2 b |
0.0 a 43.9 b |
0.0 a 43.9 b |
0.0 a 44.0 b |
0.0 a 43.3 b |
0.0 a 42.9 b |
0.0 a 41.2 b |
0.0 a 44.3 b |
0.0 a 47.5 b |
0.0 a 42.4 b |
0.0 a 43.2 b |
0.0 a 42.0 b |
|||
B2PLYP=FULL | 0.0 a 57.6 b |
0.0 a 45.8 b |
0.0 a 45.8 b |
0.0 a 58.2 b |
0.0 a 44.0 b |
0.0 a 43.9 b |
0.0 a 44.0 b |
0.0 a 43.4 b |
0.0 a 43.0 b |
0.0 a 41.0 b |
0.0 a 44.2 b |
0.0 a 47.6 b |
0.0 a 42.6 b |
0.0 a 43.1 b |
0.0 a 41.8 b |
|||
B2PLYP=FULLultrafine | 0.0 a 57.5 b |
0.0 a 57.9 b |
0.0 a 43.8 b |
0.0 a 44.0 b |
0.0 a 43.4 b |
0.0 a 43.0 b |
0.0 a 41.0 b |
0.0 a 44.2 b |
0.0 a 43.1 b |
|||||||||
Configuration interaction | CID | 0.0 a 42.3 b |
0.0 a 42.3 b |
0.0 a 56.8 b |
0.0 a 44.6 b |
0.0 a 41.8 b |
||||||||||||
CISD | 0.0 a 42.9 b |
0.0 a 42.9 b |
0.0 a 57.8 b |
0.0 a 45.7 b |
0.0 a 43.0 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 | 0.0 a 39.1 b |
0.0 a 39.1 b |
0.0 a 53.6 b |
0.0 a 43.4 b |
0.0 a 41.1 b |
0.0 a 41.2 b |
0.0 a 40.5 b |
0.0 a 38.4 b |
0.0 a 38.4 b |
0.0 a 39.3 b |
0.0 a 44.3 b |
0.0 a 38.7 b |
0.0 a 40.4 b |
||||
QCISD(T) | 0.0 a 38.3 b |
0.0 a 35.2 b |
0.0 a 34.1 b |
0.0 a 39.5 b |
0.0 a 35.2 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a 38.4 b |
0.0 a 36.0 b |
0.0 a 39.8 b |
0.0 a 33.6 b |
0.0 a 34.8 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 36.4 b |
0.0 a 36.4 b |
0.0 a 50.6 b |
0.0 a 39.3 b |
0.0 a 37.8 b |
0.0 a 37.9 b |
0.0 a 36.1 b |
0.0 a 35.0 b |
0.0 a 34.6 b |
0.0 a 36.3 b |
0.0 a 40.9 b |
0.0 a 35.2 b |
0.0 a 37.1 b |
||||
CCSD | 0.0 a 42.2 b |
0.0 a 37.3 b |
0.0 a 38.5 b |
0.0 a 43.4 b |
0.0 a 37.8 b |
0.0 a 39.6 b |
||||||||||||
CCSD=FULL | 0.0 a 39.3 b |
|||||||||||||||||
CCSD(T) | 0.0 a 38.0 b |
0.0 a 35.8 b |
0.0 a 35.9 b |
0.0 a 34.7 b |
0.0 a 32.7 b |
0.0 a 32.2 b |
0.0 a 39.1 b |
0.0 a 32.4 b |
0.0 a 34.9 b |
|||||||||
CCSD(T)=FULL | 0.0 a 38.0 b |
0.0 a 33.5 b |
0.0 a 39.5 b |
0.0 a 33.3 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 75.9 b |
0.0 a 62.1 b |
0.0 a 76.7 b |
0.0 a 62.4 b |
0.0 a 77.0 b |
0.0 a 76.9 b |
|||
density functional | B3LYP | 0.0 a 56.1 b |
0.0 a 45.5 b |
0.0 a 59.1 b |
0.0 a 48.4 b |
0.0 a 59.8 b |
0.0 a 59.9 b |
|||
wB97X-D | 0.0 a 50.6 b |
0.0 a 37.2 b |
0.0 a 53.2 b |
0.0 a 40.4 b |
0.0 a 53.1 b |
0.0 a 53.2 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 36.8 b |
0.0 a 22.8 b |
0.0 a 33.6 b |
0.0 a 22.3 b |
0.0 a 35.9 b |
0.0 a 35.6 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.