IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C2Cl2F2
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CF2CCl2 | 79356 | difluorodichloroethylene | ||
b | CFClCFCl | 311819 | cis-1,2-dichloro-1,2-difluoroethylene | 0.0 | |
c | CFClCClF | 381715 | trans-1,2-dichloro-1,2-difluoroethylene | 0.1 |
composite | G1 | -8.7 a 0.0 b -1.6 c |
---|---|---|
G2MP2 | -13.5 a 0.0 b -1.7 c |
|
G2 | -13.9 a 0.0 b -2.0 c |
|
G3 | -14.9 a 0.0 b -1.9 c |
|
G3B3 | -15.3 a 0.0 b -1.7 c |
|
G4 | -14.4 a 0.0 b -1.0 c |
|
CBS-Q | -20.8 a 0.0 b -6.8 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -12.4 a 0.0 b -7.3 c |
-59.3 a 0.0 b -18.7 c |
-43.9 a 0.0 b -16.1 c |
-27.5 a 0.0 b -8.3 c |
-31.3 a 0.0 b -7.6 c |
-31.3 a 0.0 b -7.6 c |
-20.4 a 0.0 b -3.6 c |
-30.6 a 0.0 b -7.8 c |
-30.6 a 0.0 b -7.8 c |
-29.5 a 0.0 b -7.6 c |
-23.0 a 0.0 b -4.5 c |
-29.2 a 0.0 b -7.5 c |
-23.7 a 0.0 b -4.7 c |
-19.9 a 0.0 b -3.8 c |
-21.7 a 0.0 b -3.6 c |
-21.9 a 0.0 b -3.8 c |
|
density functional | LSDA | -23.8 a 0.0 b -6.4 c |
-23.8 a 0.0 b -6.4 c |
-12.6 a 0.0 b -2.6 c |
-24.9 a 0.0 b -6.7 c |
-24.9 a 0.0 b -6.7 c |
-22.2 a 0.0 b -7.0 c |
-19.9 a 0.0 b -5.5 c |
-15.6 a 0.0 b -3.5 c |
-12.2 a 0.0 b -1.9 c |
-12.4 a 0.0 b -2.1 c |
|||||||
BLYP | 3.4 a 0.0 b -7.8 c |
-37.1 a 0.0 b -18.4 c |
-32.8 a 0.0 b -15.5 c |
-19.6 a 0.0 b -7.8 c |
-20.7 a 0.0 b -7.3 c |
-20.7 a 0.0 b -7.3 c |
-10.4 a 0.0 b -3.4 c |
-21.2 a 0.0 b -7.5 c |
-21.2 a 0.0 b -7.5 c |
-20.0 a 0.0 b -8.1 c |
-11.8 a 0.0 b -3.7 c |
-16.9 a 0.0 b -6.3 c |
-13.2 a 0.0 b -4.2 c |
-9.7 a 0.0 b -2.9 c |
-10.0 a 0.0 b -2.9 c |
|||
B1B95 | -3.0 a 0.0 b -6.9 c |
-36.8 a 0.0 b -13.8 c |
-23.0 a 0.0 b -7.2 c |
-24.8 a 0.0 b -6.5 c |
-24.8 a 0.0 b -6.5 c |
-13.9 a 0.0 b -2.6 c |
-24.7 a 0.0 b -6.8 c |
-24.7 a 0.0 b -6.8 c |
-22.8 a 0.0 b -6.7 c |
-15.9 a 0.0 b -3.4 c |
-21.6 a 0.0 b -5.8 c |
-16.9 a 0.0 b -3.7 c |
-13.1 a 0.0 b -2.2 c |
-14.2 a 0.0 b -2.5 c |
||||
B3LYP | -1.6 a 0.0 b -7.4 c |
-43.4 a 0.0 b -18.4 c |
-36.1 a 0.0 b -15.7 c |
-21.8 a 0.0 b -7.9 c |
-23.4 a 0.0 b -7.3 c |
-23.4 a 0.0 b -7.3 c |
-12.7 a 0.0 b -3.4 c |
-23.7 a 0.0 b -7.5 c |
-23.7 a 0.0 b -7.5 c |
-22.3 a 0.0 b -7.8 c |
-14.4 a 0.0 b -3.9 c |
-20.0 a 0.0 b -6.5 c |
-15.7 a 0.0 b -4.3 c |
-12.1 a 0.0 b -3.0 c |
-12.8 a 0.0 b -3.0 c |
|||
B3LYPultrafine | -43.3 a 0.0 b -18.5 c |
-23.4 a 0.0 b -7.3 c |
-23.4 a 0.0 b -7.3 c |
-12.7 a 0.0 b -3.4 c |
-23.7 a 0.0 b -7.6 c |
-14.3 a 0.0 b -3.9 c |
-20.0 a 0.0 b -6.6 c |
-15.6 a 0.0 b -4.3 c |
-12.1 a 0.0 b -3.1 c |
-12.7 a 0.0 b -3.0 c |
||||||||
B3PW91 | -2.4 a 0.0 b -7.5 c |
-45.3 a 0.0 b -16.7 c |
-37.1 a 0.0 b -14.3 c |
-22.7 a 0.0 b -7.2 c |
-24.6 a 0.0 b -6.6 c |
-24.6 a 0.0 b -6.6 c |
-13.6 a 0.0 b -2.7 c |
-24.5 a 0.0 b -6.8 c |
-24.5 a 0.0 b -6.8 c |
-22.3 a 0.0 b -6.8 c |
-15.5 a 0.0 b -3.5 c |
-21.4 a 0.0 b -6.0 c |
-16.4 a 0.0 b -3.8 c |
-12.8 a 0.0 b -2.3 c |
-13.7 a 0.0 b -2.6 c |
|||
mPW1PW91 | -3.4 a 0.0 b -7.3 c |
-46.9 a 0.0 b -17.0 c |
-38.1 a 0.0 b -14.6 c |
-23.3 a 0.0 b -7.4 c |
-25.3 a 0.0 b -6.8 c |
-25.3 a 0.0 b -6.8 c |
-14.2 a 0.0 b -2.7 c |
-25.0 a 0.0 b -7.1 c |
-25.0 a 0.0 b -7.1 c |
-23.0 a 0.0 b -6.9 c |
-16.2 a 0.0 b -3.6 c |
-22.1 a 0.0 b -6.1 c |
-17.1 a 0.0 b -3.9 c |
-13.3 a 0.0 b -2.3 c |
-14.3 a 0.0 b -2.7 c |
|||
M06-2X | -5.1 a 0.0 b -6.1 c |
-47.3 a 0.0 b -16.0 c |
-37.8 a 0.0 b -14.4 c |
-23.9 a 0.0 b -7.3 c |
-26.6 a 0.0 b -7.0 c |
-26.6 a 0.0 b -7.0 c |
-16.1 a 0.0 b -3.1 c |
-26.9 a 0.0 b -7.4 c |
-26.9 a 0.0 b -7.4 c |
-25.7 a 0.0 b -7.4 c |
-18.0 a 0.0 b -4.0 c |
-23.9 a 0.0 b -6.5 c |
-19.3 a 0.0 b -4.4 c |
-15.9 a 0.0 b -2.7 c |
-16.8 a 0.0 b -3.2 c |
|||
PBEPBE | 2.4 a 0.0 b -7.6 c |
-39.7 a 0.0 b -16.7 c |
-34.5 a 0.0 b -14.3 c |
-20.9 a 0.0 b -7.1 c |
-22.4 a 0.0 b -6.6 c |
-22.4 a 0.0 b -6.6 c |
-11.5 a 0.0 b -2.7 c |
-22.3 a 0.0 b -6.9 c |
-22.3 a 0.0 b -6.9 c |
-20.4 a 0.0 b -7.1 c |
-13.1 a 0.0 b -3.4 c |
-18.5 a 0.0 b -5.8 c |
-14.1 a 0.0 b -3.7 c |
-10.4 a 0.0 b -2.1 c |
-11.1 a 0.0 b -2.4 c |
|||
PBEPBEultrafine | -39.5 a 0.0 b -16.9 c |
-22.4 a 0.0 b -6.7 c |
-22.4 a 0.0 b -6.7 c |
-11.5 a 0.0 b -2.8 c |
-22.3 a 0.0 b -6.9 c |
-13.0 a 0.0 b -3.4 c |
-18.5 a 0.0 b -6.0 c |
-14.1 a 0.0 b -3.7 c |
-10.4 a 0.0 b -2.3 c |
-11.1 a 0.0 b -2.4 c |
||||||||
PBE1PBE | -3.3 a 0.0 b -7.2 c |
-38.4 a 0.0 b -14.6 c |
-23.6 a 0.0 b -7.3 c |
-25.6 a 0.0 b -6.8 c |
-25.6 a 0.0 b -6.8 c |
-14.4 a 0.0 b -2.7 c |
-25.2 a 0.0 b -7.0 c |
-25.2 a 0.0 b -7.0 c |
-23.2 a 0.0 b -6.9 c |
-16.3 a 0.0 b -3.6 c |
-22.2 a 0.0 b -6.1 c |
-17.2 a 0.0 b -3.8 c |
-13.4 a 0.0 b -2.3 c |
-14.5 a 0.0 b -2.6 c |
||||
HSEh1PBE | -3.1 a 0.0 b -7.2 c |
-46.7 a 0.0 b -16.9 c |
-38.0 a 0.0 b -14.6 c |
-23.3 a 0.0 b -7.3 c |
-25.3 a 0.0 b -6.7 c |
-25.3 a 0.0 b -6.7 c |
-14.1 a 0.0 b -2.7 c |
-25.0 a 0.0 b -7.0 c |
-25.0 a 0.0 b -7.0 c |
-23.1 a 0.0 b -6.9 c |
-16.0 a 0.0 b -3.6 c |
-21.9 a 0.0 b -6.0 c |
-17.0 a 0.0 b -3.8 c |
-13.2 a 0.0 b -2.3 c |
-14.2 a 0.0 b -2.6 c |
|||
TPSSh | -0.3 a 0.0 b -7.5 c |
-43.5 a 0.0 b -16.3 c |
-36.2 a 0.0 b -14.0 c |
-21.8 a 0.0 b -7.1 c |
-23.5 a 0.0 b -6.5 c |
-23.5 a 0.0 b -6.5 c |
-12.5 a 0.0 b -2.5 c |
-23.1 a 0.0 b -6.7 c |
-23.1 a 0.0 b -6.7 c |
-21.1 a 0.0 b -6.7 c |
-14.2 a 0.0 b -3.3 c |
-20.1 a 0.0 b -5.7 c |
-15.1 a 0.0 b -3.6 c |
-11.4 a 0.0 b -2.0 c |
-12.3 a 0.0 b -2.3 c |
|||
wB97X-D | -4.9 a 0.0 b -6.6 c |
-46.2 a 0.0 b -15.1 c |
-37.3 a 0.0 b -12.9 c |
-22.7 a 0.0 b -6.4 c |
-25.2 a 0.0 b -5.9 c |
-25.2 a 0.0 b -5.9 c |
-14.4 a 0.0 b -2.1 c |
-24.9 a 0.0 b -6.0 c |
-24.9 a 0.0 b -6.0 c |
-23.4 a 0.0 b -6.2 c |
-16.4 a 0.0 b -3.1 c |
-22.4 a 0.0 b -5.4 c |
-17.3 a 0.0 b -3.5 c |
-14.0 a 0.0 b -1.8 c |
-14.7 a 0.0 b -2.3 c |
|||
B97D3 | -11.4 a 0.0 b -1.4 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -8.3 a 0.0 b -6.6 c |
-50.9 a 0.0 b -17.5 c |
-41.3 a 0.0 b -14.9 c |
-23.2 a 0.0 b -7.6 c |
-24.9 a 0.0 b -7.0 c |
-24.9 a 0.0 b -7.0 c |
-11.7 a 0.0 b -4.3 c |
-27.4 a 0.0 b -7.2 c |
-27.4 a 0.0 b -7.2 c |
-27.3 a 0.0 b -7.9 c |
-17.4 a 0.0 b -3.5 c |
-26.1 a 0.0 b -6.5 c |
-19.6 a 0.0 b -3.0 c |
-14.8 a 0.0 b -2.3 c |
-16.0 a 0.0 b -1.5 c |
||
MP2=FULL | -8.3 a 0.0 b -6.6 c |
-51.0 a 0.0 b -17.5 c |
-41.4 a 0.0 b -14.8 c |
-23.3 a 0.0 b -7.6 c |
-25.2 a 0.0 b -7.1 c |
-25.2 a 0.0 b -7.1 c |
-11.9 a 0.0 b -4.4 c |
-27.5 a 0.0 b -7.2 c |
-27.5 a 0.0 b -7.2 c |
-27.8 a 0.0 b -8.3 c |
-17.4 a 0.0 b -3.5 c |
-26.2 a 0.0 b -6.6 c |
-19.9 a 0.0 b -2.9 c |
-14.9 a 0.0 b -2.3 c |
-17.0 a 0.0 b -2.3 c |
|||
MP3 | -22.9 a 0.0 b -6.9 c |
-11.6 a 0.0 b -4.7 c |
-16.7 a 0.0 b -4.0 c |
-24.3 a 0.0 b -6.9 c |
-18.6 a 0.0 b -3.8 c |
|||||||||||||
MP3=FULL | -48.9 a 0.0 b -17.0 c |
-37.9 a 0.0 b -14.6 c |
-20.9 a 0.0 b -7.4 c |
-23.3 a 0.0 b -6.9 c |
-23.3 a 0.0 b -6.9 c |
-11.8 a 0.0 b -4.8 c |
-25.4 a 0.0 b -7.2 c |
-25.4 a 0.0 b -7.2 c |
-25.8 a 0.0 b -8.5 c |
-16.7 a 0.0 b -4.0 c |
-24.3 a 0.0 b -7.0 c |
-18.9 a 0.0 b -3.6 c |
-14.4 a 0.0 b -3.2 c |
-16.8 a 0.0 b -3.4 c |
||||
MP4 | -47.0 a 0.0 b -16.5 c |
-22.6 a 0.0 b -6.7 c |
-24.8 a 0.0 b -6.9 c |
-15.5 a 0.0 b -3.3 c |
-23.5 a 0.0 b -6.5 c |
-17.6 a 0.0 b -3.1 c |
-12.9 a 0.0 b -2.4 c |
0.0 b -1.6 c |
||||||||||
MP4=FULL | -47.1 a 0.0 b -16.5 c |
-23.1 a 0.0 b -6.7 c |
-25.0 a 0.0 b -6.9 c |
-23.6 a 0.0 b -6.5 c |
-18.0 a 0.0 b -3.0 c |
-13.0 a 0.0 b -2.5 c |
c |
|||||||||||
B2PLYP | -5.0 a 0.0 b -7.0 c |
-46.9 a 0.0 b -18.2 c |
-38.2 a 0.0 b -15.6 c |
-22.7 a 0.0 b -7.8 c |
-24.3 a 0.0 b -7.2 c |
-24.3 a 0.0 b -7.2 c |
-12.5 a 0.0 b -3.6 c |
-25.0 a 0.0 b -7.4 c |
-25.0 a 0.0 b -7.4 c |
-24.1 a 0.0 b -7.7 c |
-15.6 a 0.0 b -3.7 c |
-22.3 a 0.0 b -6.6 c |
-17.2 a 0.0 b -3.8 c |
-13.1 a 0.0 b -2.7 c |
-14.0 a 0.0 b -2.5 c |
|||
B2PLYP=FULL | -5.0 a 0.0 b -7.0 c |
-46.9 a 0.0 b -18.2 c |
-38.2 a 0.0 b -15.6 c |
-22.7 a 0.0 b -7.8 c |
-24.4 a 0.0 b -7.2 c |
-24.4 a 0.0 b -7.2 c |
-12.6 a 0.0 b -3.7 c |
-25.1 a 0.0 b -7.4 c |
-25.1 a 0.0 b -7.4 c |
-24.3 a 0.0 b -7.9 c |
-15.6 a 0.0 b -3.7 c |
-22.3 a 0.0 b -6.6 c |
-17.2 a 0.0 b -3.8 c |
-13.1 a 0.0 b -2.7 c |
-14.3 a 0.0 b -2.7 c |
|||
Configuration interaction | CID | -52.8 a 0.0 b -17.7 c |
-41.4 a 0.0 b -15.4 c |
-23.3 a 0.0 b -7.7 c |
-26.9 a 0.0 b -7.3 c |
-28.3 a 0.0 b -7.6 c |
||||||||||||
CISD | -52.7 a 0.0 b -17.7 c |
-41.4 a 0.0 b -15.5 c |
-23.3 a 0.0 b -7.7 c |
-26.9 a 0.0 b -7.3 c |
-28.3 a 0.0 b -7.6 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -48.5 a 0.0 b -16.7 c |
-38.2 a 0.0 b -14.5 c |
-21.3 a 0.0 b -7.2 c |
-23.4 a 0.0 b -6.8 c |
-23.4 a 0.0 b -6.8 c |
-11.2 a 0.0 b -4.4 c |
-25.5 a 0.0 b -7.1 c |
-25.5 a 0.0 b -7.1 c |
-25.6 a 0.0 b -7.9 c |
-16.7 a 0.0 b -3.6 c |
-24.2 a 0.0 b -6.7 c |
-18.7 a 0.0 b -3.5 c |
-14.0 a 0.0 b -2.8 c |
-15.6 a 0.0 b -2.2 c |
|||
QCISD(T) | -22.9 a 0.0 b -6.8 c |
-24.8 a 0.0 b -7.0 c |
-15.9 a 0.0 b -3.6 c |
-23.6 a 0.0 b -6.6 c |
-17.8 a 0.0 b -3.4 c |
-13.5 a 0.0 b -2.8 c |
-14.7 a 0.0 b -2.0 c |
|||||||||||
QCISD(T)=FULL | -23.3 a 0.0 b -6.8 c |
-11.2 a 0.0 b -4.7 c |
-23.6 a 0.0 b -6.7 c |
-18.2 a 0.0 b -3.2 c |
-13.6 a 0.0 b -2.8 c |
|||||||||||||
Coupled Cluster | CCD | -49.2 a 0.0 b -17.0 c |
-38.8 a 0.0 b -14.7 c |
-21.4 a 0.0 b -7.3 c |
-23.6 a 0.0 b -6.9 c |
-23.6 a 0.0 b -6.9 c |
-11.9 a 0.0 b -4.5 c |
-25.9 a 0.0 b -7.2 c |
-25.9 a 0.0 b -7.2 c |
-26.0 a 0.0 b -7.9 c |
-17.2 a 0.0 b -3.8 c |
-24.9 a 0.0 b -6.8 c |
-19.3 a 0.0 b -3.6 c |
-14.8 a 0.0 b -3.0 c |
-16.3 a 0.0 b -2.3 c |
|||
CCSD | -23.8 a 0.0 b -6.9 c |
-26.0 a 0.0 b -8.0 c |
-17.1 a 0.0 b -3.7 c |
-24.6 a 0.0 b -6.8 c |
-19.1 a 0.0 b -3.6 c |
-14.6 a 0.0 b -2.9 c |
-16.1 a 0.0 b -2.3 c |
|||||||||||
CCSD=FULL | -24.2 a 0.0 b -6.9 c |
-26.6 a 0.0 b -8.4 c |
-17.2 a 0.0 b -3.7 c |
-24.7 a 0.0 b -6.8 c |
-19.4 a 0.0 b -3.5 c |
-14.7 a 0.0 b -3.0 c |
a | |||||||||||
CCSD(T) | -23.0 a 0.0 b -6.8 c |
-23.0 a 0.0 b -6.8 c |
-25.0 a 0.0 b -7.0 c |
-16.1 a 0.0 b -3.6 c |
-23.7 a 0.0 b -6.7 c |
-18.0 a 0.0 b |
-13.7 a 0.0 b -2.8 c |
-14.9 a 0.0 b -2.0 c |
||||||||||
CCSD(T)=FULL | -23.4 a 0.0 b -6.8 c |
-16.1 a 0.0 b -3.6 c |
-23.8 a 0.0 b -6.7 c |
a c |
-13.8 a 0.0 b -2.8 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -16.7 a 0.0 b -6.7 c |
-22.0 a 0.0 b -5.0 c |
-17.5 a 0.0 b -6.1 c |
-22.0 a 0.0 b -4.7 c |
-16.7 a 0.0 b -7.3 c |
-17.0 a 0.0 b -7.2 c |
-22.1 a 0.0 b -3.8 c |
||
density functional | B3LYP | -11.1 a 0.0 b -5.6 c |
-14.7 a 0.0 b -4.8 c |
-11.3 a 0.0 b -5.0 c |
-14.4 a 0.0 b -4.2 c |
-11.9 a 0.0 b -6.0 c |
-12.0 a 0.0 b -6.0 c |
-13.6 a 0.0 b -3.2 c |
||
PBEPBE | -12.1 a 0.0 b -2.7 c |
|||||||||
wB97X-D | -12.7 a 0.0 b -4.8 c |
-16.4 a 0.0 b -4.2 c |
-12.9 a 0.0 b -4.1 c |
-16.0 a 0.0 b -3.5 c |
-13.1 a 0.0 b -5.1 c |
-13.6 a 0.0 b -5.1 c |
||||
Moller Plesset perturbation | MP2 | -13.6 a 0.0 b -5.6 c |
-17.1 a 0.0 b -4.8 c |
-15.2 a 0.0 b -5.6 c |
-17.6 a 0.0 b -4.4 c |
-13.4 a 0.0 b -5.9 c |
-16.6 a 0.0 b -7.3 c |
-17.5 a 0.0 b -2.1 c |
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.