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IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C3H2Cl2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2ClCCCl | 927753 | 1,3-dichloropropyne | ![]() |
|
b | CHCl2CCH | 25523142 | 3,3-dichloropropyne | ![]() |
|
c | CHClCCHCl | 83682320 | 1,3-dichloroallene | ![]() |
composite | G3 | 0.0 a -8.8 b |
---|---|---|
CBS-Q | 0.0 a -23.9 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 6.6 b |
0.0 a -15.3 b |
0.0 a 6.0 b |
0.0 a -12.1 b |
0.0 a 3.4 b |
0.0 a 2.5 b |
0.0 a -1.3 b |
0.0 a -2.1 b |
0.0 a -5.7 b |
0.0 a 2.1 b |
0.0 a 1.3 b |
0.0 a -5.2 b |
0.0 a -0.7 b |
0.0 a -0.7 b |
0.0 a -0.1 b |
0.0 a -6.0 b |
0.0 a -1.1 b |
0.0 a -0.2 b |
density functional | BLYP | 0.0 a -5.8 b |
0.0 a -27.1 b |
0.0 a 0.7 b |
0.0 a -22.1 b |
0.0 a 1.1 b |
0.0 a -0.0 b |
0.0 a -3.9 b |
0.0 a -3.3 b |
0.0 a -6.6 b |
0.0 a 0.8 b |
0.0 a 1.9 b |
0.0 a -6.2 b |
0.0 a -1.7 b |
0.0 a -0.4 b |
0.0 a -5.7 b |
0.0 a -1.3 b |
||
B1B95 | 0.0 a 2.6 b |
0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a -14.4 b |
0.0 a 8.0 b |
0.0 a 8.0 b |
0.0 a 3.4 b |
0.0 a 3.2 b |
0.0 a -0.1 b |
0.0 a 7.7 b |
0.0 a 7.5 b |
0.0 a 0.5 b |
0.0 a 4.2 b |
0.0 a 5.4 b |
0.0 a -0.1 b |
0.0 a 4.7 b |
|||
B3LYP | 0.0 a -1.8 b |
0.0 a -23.4 b |
0.0 a 3.7 b |
0.0 a -18.5 b |
0.0 a 3.5 b |
0.0 a 2.3 b |
0.0 a -1.5 b |
0.0 a -1.3 b |
0.0 a -4.6 b |
0.0 a 2.9 b |
0.0 a 3.5 b |
0.0 a -4.2 b |
0.0 a 0.1 b |
0.0 a 1.3 b |
0.0 a 1.8 b |
0.0 a -4.2 b |
0.0 a 0.5 b |
0.0 a 1.6 b |
|
B3LYPultrafine | 0.0 a -23.4 b |
0.0 a 3.5 b |
0.0 a 2.3 b |
0.0 a -1.5 b |
0.0 a -1.3 b |
0.0 a 3.0 b |
0.0 a 3.5 b |
0.0 a -4.2 b |
0.0 a 0.1 b |
0.0 a 1.3 b |
0.0 a -4.2 b |
0.0 a 0.5 b |
|||||||
B3PW91 | 0.0 a 1.2 b |
0.0 a -21.4 b |
0.0 a 6.2 b |
0.0 a -15.5 b |
0.0 a 7.1 b |
0.0 a 5.8 b |
0.0 a 2.7 b |
0.0 a 2.6 b |
0.0 a -0.8 b |
0.0 a 7.1 b |
0.0 a 7.5 b |
0.0 a 0.3 b |
0.0 a 3.2 b |
0.0 a 5.3 b |
0.0 a 4.7 b |
||||
mPW1PW91 | 0.0 a 1.7 b |
0.0 a -21.3 b |
0.0 a 6.2 b |
0.0 a -15.2 b |
0.0 a 7.0 b |
0.0 a 5.7 b |
0.0 a 2.3 b |
0.0 a 2.6 b |
0.0 a -0.8 b |
0.0 a 6.9 b |
0.0 a 7.0 b |
0.0 a 0.1 b |
0.0 a 2.9 b |
0.0 a 5.0 b |
0.0 a -1.1 b |
0.0 a 4.2 b |
|||
M06-2X | 0.0 a 1.3 b |
0.0 a -23.7 b |
0.0 a 0.6 b |
0.0 a -18.4 b |
0.0 a 1.2 b |
0.0 a -0.0 b |
0.0 a -3.8 b |
0.0 a -4.0 b |
0.0 a -7.4 b |
0.0 a 1.2 b |
0.0 a -6.0 b |
0.0 a -2.8 b |
0.0 a -0.5 b |
0.0 a -7.7 b |
0.0 a -1.0 b |
||||
PBEPBE | 0.0 a -1.6 b |
0.0 a -24.5 b |
0.0 a 4.4 b |
0.0 a -18.2 b |
0.0 a 5.9 b |
0.0 a 4.7 b |
0.0 a 1.0 b |
0.0 a 1.5 b |
0.0 a -1.9 b |
0.0 a 6.2 b |
0.0 a 6.3 b |
0.0 a -1.3 b |
0.0 a 2.5 b |
0.0 a 4.1 b |
0.0 a -1.5 b |
0.0 a 3.1 b |
|||
PBEPBEultrafine | 0.0 a -24.5 b |
0.0 a 6.0 b |
0.0 a 4.7 b |
0.0 a 1.0 b |
0.0 a 1.5 b |
0.0 a 6.2 b |
0.0 a 6.3 b |
0.0 a -1.3 b |
0.0 a 2.5 b |
0.0 a 4.2 b |
0.0 a -1.5 b |
0.0 a 3.2 b |
|||||||
PBE1PBE | 0.0 a 2.3 b |
0.0 a 6.4 b |
0.0 a 6.4 b |
0.0 a -15.1 b |
0.0 a 7.2 b |
0.0 a 7.2 b |
0.0 a 2.4 b |
0.0 a 2.6 b |
0.0 a -0.9 b |
0.0 a 7.1 b |
0.0 a 6.8 b |
0.0 a -0.2 b |
0.0 a 3.2 b |
0.0 a 4.8 b |
0.0 a -1.0 b |
0.0 a 4.0 b |
|||
HSEh1PBE | 0.0 a 2.0 b |
0.0 a -21.1 b |
0.0 a 6.7 b |
0.0 a -15.3 b |
0.0 a 7.1 b |
0.0 a 5.9 b |
0.0 a 2.3 b |
0.0 a 2.4 b |
0.0 a -1.1 b |
0.0 a 7.1 b |
0.0 a 6.9 b |
0.0 a -0.3 b |
0.0 a 3.1 b |
0.0 a 4.9 b |
0.0 a -1.0 b |
0.0 a 4.1 b |
|||
TPSSh | 0.0 a -0.9 b |
0.0 a -24.9 b |
0.0 a 3.3 b |
0.0 a -18.3 b |
0.0 a 5.1 b |
0.0 a 4.0 b |
0.0 a 0.7 b |
0.0 a 0.9 b |
0.0 a -2.3 b |
0.0 a 5.7 b |
0.0 a 6.0 b |
0.0 a -1.7 b |
0.0 a 1.5 b |
0.0 a 3.7 b |
0.0 a 4.3 b |
0.0 a -2.1 b |
0.0 a 3.1 b |
0.0 a 4.1 b |
|
wB97X-D | 0.0 a 1.9 b |
0.0 a -21.5 b |
0.0 a 3.1 b |
0.0 a -16.7 b |
0.0 a 2.9 b |
0.0 a 1.8 b |
0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a -5.3 b |
0.0 a 2.4 b |
0.0 a 2.5 b |
0.0 a -3.9 b |
0.0 a -1.1 b |
0.0 a 0.8 b |
0.0 a 1.6 b |
0.0 a -5.3 b |
0.0 a 0.2 b |
0.0 a 1.3 b |
|
B97D3 | 0.0 a -8.9 b |
0.0 a -29.9 b |
0.0 a -0.8 b |
0.0 a -24.2 b |
0.0 a 0.4 b |
0.0 a -0.8 b |
0.0 a -4.2 b |
0.0 a -3.9 b |
0.0 a -7.1 b |
0.0 a 0.5 b |
0.0 a 1.5 b |
0.0 a -6.4 b |
0.0 a -2.8 b |
0.0 a -0.6 b |
0.0 a -0.2 b |
0.0 a -6.4 b |
0.0 a -1.3 b |
0.0 a -0.4 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a -2.9 b |
0.0 a -24.5 b |
0.0 a -8.1 b |
0.0 a -22.3 b |
0.0 a -4.6 b |
0.0 a -3.2 b |
0.0 a -8.2 b |
0.0 a -9.3 b |
0.0 a -6.1 b |
0.0 a -6.0 b |
0.0 a -12.3 b |
0.0 a -4.9 b |
0.0 a -7.0 b |
0.0 a -15.7 b |
0.0 a -9.7 b |
|||
MP2=FULL | 0.0 a -2.7 b |
0.0 a -24.2 b |
0.0 a -7.9 b |
0.0 a -22.0 b |
0.0 a -3.7 b |
0.0 a -2.4 b |
0.0 a -9.3 b |
0.0 a -7.2 b |
0.0 a -8.6 b |
0.0 a -3.9 b |
0.0 a -4.5 b |
0.0 a -11.8 b |
0.0 a -4.2 b |
0.0 a -5.4 b |
0.0 a -15.3 b |
0.0 a -8.8 b |
0.0 a -7.2 b |
||
MP3 | 0.0 a -2.1 b |
0.0 a -7.0 b |
0.0 a -2.7 b |
0.0 a -9.8 b |
0.0 a -1.7 b |
0.0 a -2.7 b |
|||||||||||||
MP3=FULL | 0.0 a -19.4 b |
0.0 a -3.9 b |
0.0 a -17.8 b |
0.0 a -1.2 b |
0.0 a 0.5 b |
0.0 a -6.3 b |
0.0 a -5.2 b |
0.0 a -6.1 b |
0.0 a -0.3 b |
0.0 a -0.7 b |
0.0 a -9.3 b |
0.0 a -0.9 b |
0.0 a -1.7 b |
0.0 a -11.2 b |
|||||
MP4 | 0.0 a -23.4 b |
0.0 a -5.1 b |
0.0 a -10.1 b |
0.0 a -7.4 b |
0.0 a -13.1 b |
0.0 a -5.3 b |
0.0 a -7.5 b |
0.0 a -17.5 b |
0.0 a -11.0 b |
||||||||||
MP4=FULL | 0.0 a -23.2 b |
0.0 a -4.2 b |
0.0 a -9.4 b |
0.0 a -5.8 b |
0.0 a -4.6 b |
0.0 a -6.6 b |
0.0 a -16.7 b |
||||||||||||
B2PLYP | 0.0 a -2.1 b |
0.0 a -24.2 b |
0.0 a -0.7 b |
0.0 a -20.3 b |
0.0 a 0.2 b |
0.0 a -0.3 b |
0.0 a -5.1 b |
0.0 a -4.2 b |
0.0 a -7.0 b |
0.0 a -1.0 b |
0.0 a -0.8 b |
0.0 a -8.3 b |
0.0 a -2.5 b |
0.0 a -2.4 b |
0.0 a -9.0 b |
0.0 a -4.0 b |
|||
B2PLYP=FULL | 0.0 a -2.1 b |
0.0 a -24.1 b |
0.0 a -0.6 b |
0.0 a -20.3 b |
0.0 a 0.4 b |
0.0 a -0.0 b |
0.0 a -5.0 b |
0.0 a -4.0 b |
0.0 a -6.8 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a -8.2 b |
0.0 a -2.2 b |
0.0 a -2.1 b |
0.0 a -8.8 b |
0.0 a -3.6 b |
|||
B2PLYP=FULLultrafine | 0.0 a -2.1 b |
0.0 a -24.1 b |
0.0 a -0.6 b |
0.0 a -20.3 b |
0.0 a -0.1 b |
0.0 a -5.0 b |
0.0 a -4.0 b |
0.0 a -6.8 b |
0.0 a -0.3 b |
0.0 a -0.3 b |
0.0 a -8.2 b |
0.0 a -8.8 b |
|||||||
Configuration interaction | CID | 0.0 a -17.5 b |
0.0 a -0.8 b |
0.0 a -15.6 b |
0.0 a 0.8 b |
0.0 a -3.5 b |
0.0 a 0.3 b |
0.0 a -0.0 b |
|||||||||||
CISD | 0.0 a -17.8 b |
0.0 a -0.9 b |
0.0 a -15.9 b |
0.0 a 0.6 b |
0.0 a -3.6 b |
0.0 a 0.1 b |
0.0 a -0.3 b |
0.0 a -0.7 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -21.1 b |
0.0 a -6.2 b |
0.0 a -19.3 b |
0.0 a -3.5 b |
0.0 a -2.1 b |
0.0 a -8.5 b |
0.0 a -7.7 b |
0.0 a -8.6 b |
0.0 a -5.0 b |
0.0 a -11.5 b |
0.0 a -3.7 b |
0.0 a -14.0 b |
||||||
QCISD(T) | 0.0 a -4.8 b |
0.0 a -8.8 b |
0.0 a -12.7 b |
0.0 a -4.5 b |
0.0 a -6.2 b |
0.0 a -15.7 b |
0.0 a -9.7 b |
||||||||||||
QCISD(T)=FULL | 0.0 a -3.8 b |
0.0 a -3.8 b |
0.0 a -15.3 b |
||||||||||||||||
Coupled Cluster | CCD | 0.0 a -20.2 b |
0.0 a -5.6 b |
0.0 a -18.3 b |
0.0 a -3.0 b |
0.0 a -1.4 b |
0.0 a -7.7 b |
0.0 a -7.1 b |
0.0 a -7.8 b |
0.0 a -4.2 b |
0.0 a -10.7 b |
0.0 a -2.8 b |
0.0 a -12.9 b |
||||||
CCSD | 0.0 a -3.3 b |
0.0 a -1.8 b |
0.0 a -8.2 b |
0.0 a -7.5 b |
0.0 a -8.4 b |
0.0 a -4.6 b |
0.0 a -11.2 b |
0.0 a -3.3 b |
0.0 a -4.7 b |
0.0 a -13.5 b |
|||||||||
CCSD=FULL | 0.0 a -2.5 b |
0.0 a -2.5 b |
0.0 a -10.7 b |
0.0 a -2.6 b |
0.0 a -3.8 b |
0.0 a -13.0 b |
|||||||||||||
CCSD(T) | 0.0 a -4.6 b |
0.0 a -3.1 b |
0.0 a -8.7 b |
0.0 a -9.6 b |
0.0 a -6.2 b |
0.0 a -6.2 b |
0.0 a -4.4 b |
0.0 a -15.5 b |
|||||||||||
CCSD(T)=FULL | 0.0 a -3.7 b |
0.0 a -11.9 b |
0.0 a -3.6 b |
0.0 a -5.4 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -22.1 b |
0.0 a -7.2 b |
0.0 a -19.3 b |
0.0 a -4.7 b |
0.0 a -18.8 b |
0.0 a -18.7 b |
0.0 a 0.8 b |
||
density functional | BLYP | 0.0 a 2.0 b |
||||||||
B1B95 | 0.0 a 7.6 b |
|||||||||
B3LYP | 0.0 a -26.2 b |
0.0 a -5.6 b |
0.0 a -23.7 b |
0.0 a -4.9 b |
0.0 a -22.2 b |
0.0 a -22.4 b |
0.0 a 3.4 b |
|||
B3LYPultrafine | 0.0 a 3.4 b |
|||||||||
B3PW91 | 0.0 a 7.6 b |
|||||||||
mPW1PW91 | 0.0 a 7.1 b |
|||||||||
M06-2X | 0.0 a 1.3 b |
|||||||||
PBEPBE | 0.0 a 6.5 b |
|||||||||
PBEPBEultrafine | 0.0 a 6.5 b |
|||||||||
PBE1PBE | 0.0 a 6.9 b |
|||||||||
HSEh1PBE | 0.0 a 7.0 b |
|||||||||
TPSSh | 0.0 a 6.0 b |
|||||||||
wB97X-D | 0.0 a -23.0 b |
0.0 a -3.9 b |
0.0 a -21.1 b |
0.0 a -3.6 b |
0.0 a -21.0 b |
0.0 a -21.2 b |
0.0 a 3.1 b |
|||
B97D3 | 0.0 a 1.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -29.5 b |
0.0 a -12.2 b |
0.0 a -31.7 b |
0.0 a -17.2 b |
0.0 a -27.4 b |
0.0 a -33.0 b |
0.0 a -4.8 b |
||
MP2=FULL | 0.0 a -4.6 b |
|||||||||
MP3=FULL | 0.0 a -1.0 b |
|||||||||
B2PLYP | 0.0 a -0.5 b |
|||||||||
B2PLYP=FULL | 0.0 a -0.5 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -0.5 b |
|||||||||
Configuration interaction | CISD | 0.0 a 0.8 b |
||||||||
Quadratic configuration interaction | QCISD | 0.0 a -3.7 b |
||||||||
Coupled Cluster | CCD | 0.0 a -3.0 b |
||||||||
CCSD | 0.0 a -3.4 b |
|||||||||
CCSD=FULL | 0.0 a -3.0 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.