IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C2H2Cl2
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CHClCHCl | 156592 | Ethene, 1,2-dichloro-, (Z)- | 0.0 | |
b | CHClCHCl | 156605 | Ethene, 1,2-dichloro-, (E)- | 2.5 | |
c | CH2CCl2 | 75354 | Ethene, 1,1-dichloro- | 5.4 |
semi-empirical | AM1 | 0.0 a -0.5 b 13.7 c |
---|---|---|
PM3 | 0.0 a -1.8 b -3.7 c |
|
MNDOd | 0.0 a -5.4 b -1.5 c |
|
composite | G1 | 0.0 a 0.4 b -0.6 c |
G2MP2 | 0.0 a 1.5 b 0.4 c |
|
G2 | 0.0 a 1.3 b 0.1 c |
|
G3 | 0.0 a 1.6 b -0.6 c |
|
G3B3 | 0.0 a 1.5 b -0.5 c |
|
G3MP2 | 0.0 a 1.8 b -0.3 c |
|
G4 | 0.0 a 1.8 b 1.0 c |
|
CBS-Q | 0.0 a 2.3 b 0.1 c |
|
molecular mechanics | MM3 | 0.0 a -0.0 b -6.6 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -4.0 b 3.2 c |
0.0 a -5.0 b 7.9 c |
0.0 a -1.1 b 9.6 c |
0.0 a -3.0 b 10.4 c |
0.0 a -1.3 b 9.1 c |
0.0 a -1.2 b 8.8 c |
0.0 a -0.6 b 8.6 c |
0.0 a -1.3 b 8.4 c |
0.0 a -1.4 b 8.4 c |
0.0 a -2.1 b 7.4 c |
0.0 a -0.6 b 6.9 c |
0.0 a -1.6 b 8.3 c |
0.0 a -1.8 b 8.5 c |
0.0 a -1.4 b 7.5 c |
0.0 a -1.9 b 7.3 c |
0.0 a -1.0 b 7.8 c |
0.0 a -1.2 b 7.5 c |
0.0 a -0.9 b 7.8 c |
density functional | BLYP | 0.0 a -3.1 b -1.5 c |
0.0 a -3.8 b 4.3 c |
0.0 a 0.3 b 7.4 c |
0.0 a -2.2 b 6.0 c |
0.0 a -0.1 b 6.2 c |
0.0 a 0.1 b 5.9 c |
0.0 a 0.6 b 5.4 c |
0.0 a 0.1 b 5.4 c |
0.0 a 0.1 b 5.0 c |
0.0 a -0.8 b 3.4 c |
0.0 a -0.3 b 4.1 c |
0.0 a 0.0 b 4.2 c |
0.0 a -0.0 b 3.4 c |
|||||
B1B95 | 0.0 a -2.7 b 1.0 c |
0.0 a 2.8 b 9.2 c |
0.0 a 0.2 b 7.3 c |
0.0 a 1.8 b 7.8 c |
0.0 a 1.9 b 7.3 c |
0.0 a 2.4 b 6.7 c |
0.0 a 1.8 b 6.6 c |
0.0 a 1.8 b 6.1 c |
0.0 a 1.0 b 5.3 c |
0.0 a 1.7 b 6.0 c |
0.0 a 1.7 b 5.6 c |
0.0 a 1.7 b 5.1 c |
0.0 a 5.8 c |
||||||
B3LYP | 0.0 a -3.0 b 0.3 c |
0.0 a -3.1 b 5.4 c |
0.0 a 0.7 b 8.4 c |
0.0 a -1.6 b 7.3 c |
0.0 a 0.3 b 7.1 c |
0.0 a 0.4 b 6.8 c |
0.0 a 0.9 b 6.3 c |
0.0 a 0.4 b 6.2 c |
0.0 a 0.4 b 5.9 c |
0.0 a -0.5 b 4.5 c |
0.0 a 1.2 b 4.9 c |
0.0 a 0.4 b 5.6 c |
0.0 a 0.4 b 5.1 c |
0.0 a 0.2 b 4.3 c |
0.0 a 0.7 b 5.4 c |
0.0 a 0.6 b 5.4 c |
|||
B3LYPultrafine | 0.0 a 0.3 b 7.2 c |
0.0 a 0.9 b 6.3 c |
0.0 a 0.4 b 5.2 c |
0.0 a 0.7 b 5.4 c |
|||||||||||||||
B3PW91 | 0.0 a -3.0 b 0.7 c |
0.0 a -2.0 b 4.8 c |
0.0 a 1.6 b 8.4 c |
0.0 a -0.7 b 6.8 c |
0.0 a 0.9 b 7.2 c |
0.0 a 1.1 b 6.8 c |
0.0 a 1.6 b 6.3 c |
0.0 a 1.2 b 6.1 c |
0.0 a 1.2 b 5.6 c |
0.0 a 0.2 b 4.9 c |
0.0 a 0.8 b 5.4 c |
0.0 a 1.0 b 5.2 c |
0.0 a 0.7 b 4.4 c |
0.0 a 5.3 c |
|||||
mPW1PW91 | 0.0 a -2.8 b 1.1 c |
0.0 a -1.5 b 5.0 c |
0.0 a 2.0 b 8.6 c |
0.0 a -0.4 b 7.0 c |
0.0 a 1.2 b 7.4 c |
0.0 a 1.3 b 6.9 c |
0.0 a 1.9 b 6.4 c |
0.0 a 1.4 b 6.2 c |
0.0 a 1.3 b 5.8 c |
0.0 a 0.4 b 5.1 c |
0.0 a 1.1 b 5.6 c |
0.0 a 1.2 b 5.3 c |
0.0 a 1.0 b 4.6 c |
||||||
M06-2X | 0.0 a 2.6 b 8.2 c |
0.0 a 2.1 b 6.4 c |
0.0 a 4.5 c |
0.0 a 4.9 c |
0.0 a 5.0 c |
||||||||||||||
PBEPBE | 0.0 a -2.3 b -0.6 c |
0.0 a -1.3 b 3.7 c |
0.0 a 2.3 b 7.8 c |
0.0 a -0.0 b 5.6 c |
0.0 a 1.7 b 6.5 c |
0.0 a 1.8 b 6.1 c |
0.0 a 2.3 b 5.5 c |
0.0 a 1.9 b 5.4 c |
0.0 a 1.9 b 4.9 c |
0.0 a 0.9 b 4.0 c |
0.0 a 1.4 b 4.4 c |
0.0 a 1.6 b 4.3 c |
0.0 a 1.6 b 3.5 c |
0.0 a 2.0 b 4.5 c |
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PBEPBEultrafine | 0.0 a 1.7 b 6.5 c |
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PBE1PBE | 0.0 a 1.6 b 7.4 c |
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HSEh1PBE | 0.0 a -1.1 b 5.1 c |
0.0 a 1.6 b 7.4 c |
0.0 a 2.2 b 6.4 c |
0.0 a 1.6 b 5.3 c |
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TPSSh | 0.0 a 0.7 b 7.6 c |
0.0 a 1.3 b 6.7 c |
0.0 a -0.0 b 5.6 c |
0.0 a 0.8 b 5.8 c |
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wB97X-D | 0.0 a 1.6 b 9.0 c |
0.0 a 0.8 b 7.2 c |
0.0 a 1.3 b 6.3 c |
0.0 a 1.1 b 5.6 c |
0.0 a 0.8 b 5.9 c |
0.0 a 1.3 b 6.3 c |
0.0 a 0.8 b 5.2 c |
0.0 a 1.0 b 5.4 c |
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B97D3 | 0.0 a -2.2 b 3.8 c |
0.0 a 1.5 b 6.0 c |
0.0 a 2.2 b 5.1 c |
0.0 a 1.8 b 4.8 c |
0.0 a 2.4 b 4.0 c |
0.0 a 1.7 b 4.6 c |
0.0 a 1.7 b 4.3 c |
0.0 a 2.0 b 4.5 c |
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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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -2.3 b 0.3 c |
0.0 a -2.2 b 5.0 c |
0.0 a 1.6 b 7.1 c |
0.0 a -0.5 b 6.5 c |
0.0 a 1.6 b 4.8 c |
0.0 a 2.0 b 4.3 c |
0.0 a 1.7 b 2.7 c |
0.0 a 1.7 b 3.0 c |
0.0 a 1.8 b 2.5 c |
0.0 a 1.5 b 3.0 c |
0.0 a 1.1 b 2.8 c |
0.0 a 2.7 b 2.6 c |
0.0 a 2.1 b 1.1 c |
0.0 a 2.8 c |
||||
MP2=FULL | 0.0 a -2.2 b 4.9 c |
0.0 a 1.8 b 4.5 c |
0.0 a 2.1 b 4.0 c |
0.0 a 2.3 b 3.0 c |
0.0 a 1.8 b 2.4 c |
0.0 a 1.8 b 2.8 c |
0.0 a 2.3 c |
0.0 a 1.1 b 2.7 c |
0.0 a 2.6 c |
0.0 a 3.1 c |
0.0 a 2.6 b 2.8 c |
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MP3 | 0.0 a 0.4 b 6.8 c |
c |
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MP3=FULL | 0.0 a 0.5 b 6.6 c |
0.0 a 0.9 b 5.2 c |
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MP4 | 0.0 a 1.1 b 4.4 c |
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B2PLYP | 0.0 a 0.9 b 6.5 c |
0.0 a 4.0 c |
0.0 a 1.2 b 4.3 c |
0.0 a 4.6 c |
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Configuration interaction | CID | 0.0 a 0.1 b 6.8 c |
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CISD | 0.0 a 0.2 b 6.8 c |
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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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -3.4 b 5.3 c |
0.0 a 0.5 b 5.6 c |
0.0 a 0.8 b 5.1 c |
0.0 a 0.9 b 4.3 c |
0.0 a 0.4 b 4.0 c |
0.0 a 0.3 b 4.3 c |
0.0 a 3.9 c |
0.0 a 4.3 c |
0.0 a 4.5 c |
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Coupled Cluster | CCD | 0.0 a 0.3 b 5.7 c |
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CCSD | 0.0 a 5.6 c |
0.0 a 3.9 c |
0.0 a 4.3 c |
0.0 a 4.5 c |
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CCSD=FULL | 0.0 a 5.3 c |
0.0 a 3.7 c |
0.0 a 4.4 c |
0.0 a 4.8 c |
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CCSD(T) | 0.0 a 0.7 b 4.9 c |
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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 | 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 a -4.4 b 10.3 c |
0.0 a -2.8 b 9.5 c |
0.0 a -2.7 b 10.6 c |
0.0 a -1.5 b 8.6 c |
0.0 a -3.0 b 12.5 c |
0.0 a -2.8 b 11.5 c |
0.0 a -1.0 b 7.3 c |
||
density functional | B1B95 | 0.0 a -1.4 b 5.7 c |
0.0 a 0.0 b 6.7 c |
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B3LYP | 0.0 a -3.4 b 5.7 c |
0.0 a -1.6 b 6.2 c |
0.0 a -1.9 b 6.0 c |
0.0 a -0.3 b 5.7 c |
0.0 a -1.3 b 6.5 c |
0.0 a -1.3 b 6.3 c |
0.0 a 0.9 b 5.1 c |
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PBEPBE | 0.0 a 2.1 b 4.3 c |
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Moller Plesset perturbation | MP2 | 0.0 a -1.8 b 1.8 c |
0.0 a -0.2 b 2.4 c |
0.0 a -1.1 b 2.4 c |
0.0 a 0.5 b 2.5 c |
0.0 a 0.4 b 4.2 c |
0.0 a -0.6 b 3.2 c |
0.0 a 3.2 b 2.8 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 3.3 b 0.6 c |
0.0 a 1.0 b 2.0 c |
0.0 a 2.3 b 1.7 c |
0.0 a 0.7 b -1.9 c |
MP2FC// B3LYP/6-31G* | 0.0 a 3.5 b 1.4 c |
0.0 a 1.1 b 2.4 c |
0.0 a 2.5 b 2.3 c |
0.0 a 1.7 b 0.3 c |
|
MP2FC// MP2FC/6-31G* | 0.0 a 1.0 b 2.4 c |
0.0 a 2.5 b 2.2 c |
0.0 a 1.8 b 0.3 c |
||
MP4// HF/6-31G* | 0.0 a 2.5 b 0.4 c |
0.0 a -0.2 b 2.9 c |
0.0 a 1.5 b 1.6 c |
||
MP4// B3LYP/6-31G* | 0.0 a 0.4 b 2.1 c |
0.0 a 1.6 b 1.9 c |
|||
MP4// MP2/6-31G* | 0.0 a 1.6 b 1.8 c |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -0.5 b 3.7 c |
0.0 a 0.5 b 3.8 c |
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CCSD(T)// HF/6-31G* | 0.0 a -0.3 b 2.9 c |
0.0 a 0.8 b 2.9 c |
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CCSD// B3LYP/6-31G* | 0.0 a 1.7 b 3.2 c |
0.0 a -0.4 b 4.0 c |
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CCSD(T)// B3LYP/6-31G* | 0.0 a 2.0 b 2.3 c |
0.0 a -0.2 b 3.1 c |
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CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 1.1 b 3.5 c |
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CCSD// MP2FC/6-31G* | 0.0 a -0.5 b 3.9 c |
0.0 a 0.6 b 3.9 c |
0.0 a -0.2 b 1.6 c |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a -0.4 b 3.1 c |
0.0 a 1.0 b 3.1 c |
0.0 a 0.1 b 0.7 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.