IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C6H4Cl2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C6H4Cl2 | 95501 | 1,2-dichlorobenzene | ||
b | C6H4Cl2 | 106467 | 1,4-dichlorobenzene | ||
c | C6H4Cl2 | 541731 | 1,3-dichlorobenzene |
composite | G2 | 0.0 a -6.8 c |
---|---|---|
G3 | 0.0 a -5.6 b -6.0 c |
|
G3B3 | 0.0 a -5.8 b -6.1 c |
|
G4 | 0.0 a -6.2 c |
|
CBS-Q | 0.0 a -62.3 b -80.5 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 | 0.0 a -11.9 b -10.7 c |
0.0 a -14.6 b -13.1 c |
0.0 a -11.5 b -10.3 c |
0.0 a -15.3 b -14.0 c |
0.0 a -13.1 b -12.3 c |
0.0 a -13.2 b -12.4 c |
0.0 a -12.6 b -12.1 c |
0.0 a -13.2 b -12.5 c |
0.0 a -13.4 b -12.7 c |
0.0 a -13.0 b -12.4 c |
0.0 a -13.1 b -12.5 c |
0.0 a -13.0 b -12.4 c |
0.0 a -12.5 b -12.1 c |
0.0 a -13.1 b -12.6 c |
0.0 a -12.1 b -11.7 c |
0.0 a -11.8 c |
|
density functional | LSDA | NC NC |
NC NC |
NC NC |
0.0 a -5.9 b -5.8 c |
0.0 a -5.9 b -5.8 c |
0.0 a -5.8 b -5.9 c |
0.0 a -5.7 b -5.7 c |
0.0 a -5.9 b -5.8 c |
0.0 a -5.5 b -5.4 c |
NC NC |
0.0 a -6.0 b -6.1 c |
0.0 a -5.2 b -5.4 c |
0.0 a -5.9 b -6.2 c |
0.0 a -4.8 b -5.0 c |
|||
BLYP | 0.0 a -9.3 b -8.7 c |
0.0 a -12.1 b -11.6 c |
0.0 a -9.0 b -8.5 c |
0.0 a -13.0 b -12.6 c |
0.0 a -10.6 b -10.4 c |
0.0 a -10.6 b -10.4 c |
0.0 a -10.5 b -10.5 c |
0.0 a -10.8 b -10.7 c |
0.0 a -11.0 b -10.8 c |
0.0 a -10.4 b -10.3 c |
0.0 a -10.8 b -10.7 c |
0.0 a -10.6 b -10.6 c |
0.0 a -10.2 b -10.3 c |
0.0 a -10.8 b |
0.0 a -10.1 b -10.2 c |
|||
B1B95 | 0.0 a -10.2 b -9.3 c |
0.0 a -6.3 b -5.5 c |
0.0 a -11.0 b -10.2 c |
0.0 a -8.6 b -8.2 c |
0.0 a -8.6 b -8.2 c |
0.0 a -8.5 b -8.3 c |
0.0 a -8.7 b -8.4 c |
0.0 a -8.9 b -8.6 c |
0.0 a -8.5 b -8.1 c |
0.0 a -8.9 b -8.6 c |
0.0 a -8.5 b -8.3 c |
0.0 a -8.2 b -8.1 c |
0.0 a -8.6 b -8.5 c |
0.0 a -7.9 b -7.8 c |
||||
B3LYP | 0.0 a -9.8 b -9.0 c |
0.0 a -11.8 b -11.0 c |
0.0 a -8.8 b -8.1 c |
0.0 a -12.9 b -12.2 c |
0.0 a -10.5 b -10.1 c |
0.0 a -10.5 b -10.2 c |
0.0 a -10.4 b -10.2 c |
0.0 a -10.6 b -10.3 c |
0.0 a -10.8 b -10.5 c |
0.0 a -10.4 b -10.1 c |
0.0 a -10.7 b -10.4 c |
0.0 a -10.5 b -10.4 c |
0.0 a -10.1 b -10.0 c |
0.0 a -10.7 b -10.7 c |
0.0 a -9.9 b -9.8 c |
|||
B3LYPultrafine | 0.0 a -11.8 b -11.0 c |
0.0 a -10.5 b -10.2 c |
0.0 a -10.5 b -10.2 c |
0.0 a -10.4 b -10.2 c |
0.0 a -10.7 b -10.3 c |
0.0 a -10.7 b -10.4 c |
0.0 a -10.5 b -10.4 c |
0.0 a -10.1 b -10.0 c |
0.0 a -10.6 b -10.6 c |
0.0 a -9.9 b -9.8 c |
||||||||
B3PW91 | 0.0 a -10.6 b -9.7 c |
0.0 a -11.1 b -10.2 c |
0.0 a -7.9 b -7.2 c |
0.0 a -12.3 b -11.6 c |
0.0 a -9.9 b -9.5 c |
0.0 a -9.9 b -9.5 c |
0.0 a -9.7 b -9.5 c |
0.0 a -9.8 b -9.5 c |
0.0 a -10.0 b -9.7 c |
0.0 a -9.7 b -9.3 c |
0.0 a -10.1 b -9.8 c |
0.0 a -9.8 b -9.6 c |
0.0 a -9.3 b -9.3 c |
0.0 a -9.9 b |
0.0 a -9.1 b |
|||
mPW1PW91 | 0.0 a -10.4 b -9.5 c |
0.0 a -10.6 b -9.7 c |
0.0 a -7.5 b -6.7 c |
0.0 a -11.9 b -11.2 c |
0.0 a -9.5 b -9.1 c |
0.0 a -9.6 b -9.2 c |
0.0 a -9.4 b -9.2 c |
0.0 a -9.6 b -9.3 c |
0.0 a -9.8 b -9.5 c |
0.0 a -9.3 b -9.0 c |
0.0 a -9.8 b -9.5 c |
0.0 a -9.4 b -9.2 c |
0.0 a -9.0 b -8.9 c |
0.0 a -9.5 b -9.4 c |
0.0 a -8.7 b -8.6 c |
|||
M06-2X | 0.0 a -9.1 b -8.3 c |
0.0 a -7.8 b -7.7 c |
0.0 a -5.1 b -5.1 c |
0.0 a -9.6 b -9.2 c |
0.0 a -7.6 b -7.5 c |
0.0 a -7.6 b -7.6 c |
0.0 a -7.5 b -7.6 c |
0.0 a -7.7 b -7.7 c |
0.0 a -7.8 b -7.8 c |
0.0 a -7.5 b -7.5 c |
0.0 a -7.9 b -7.9 c |
0.0 a -7.4 b -7.6 c |
0.0 a -7.0 b -7.3 c |
0.0 a -8.0 b -8.2 c |
0.0 a -6.8 b -7.1 c |
|||
PBEPBE | 0.0 a -9.3 b -8.7 c |
0.0 a -10.0 b -9.4 c |
0.0 a -6.8 b -6.3 c |
0.0 a -11.3 b -10.8 c |
0.0 a -8.8 b -8.6 c |
0.0 a -8.8 b -8.7 c |
0.0 a -8.7 b -8.8 c |
0.0 a -8.9 b -8.8 c |
0.0 a -9.1 b -9.0 c |
0.0 a -8.6 b -8.5 c |
0.0 a -9.2 b -9.1 c |
0.0 a -8.9 b -8.9 c |
0.0 a -8.4 b -8.5 c |
0.0 a -8.9 b -9.1 c |
0.0 a -8.2 b -8.3 c |
|||
PBEPBEultrafine | 0.0 a -10.0 b -9.4 c |
0.0 a -8.8 b -8.7 c |
0.0 a -8.8 b -8.7 c |
0.0 a -8.7 b -8.8 c |
0.0 a -9.0 b -8.8 c |
0.0 a -9.2 b -9.1 c |
0.0 a -8.8 b -8.9 c |
0.0 a -8.4 b -8.5 c |
0.0 a -8.8 b -9.1 c |
0.0 a -8.2 b -8.4 c |
||||||||
PBE1PBE | 0.0 a -10.1 b -9.2 c |
0.0 a -7.0 b -6.3 c |
0.0 a -11.5 b -10.8 c |
0.0 a -9.1 b -8.8 c |
0.0 a -9.1 b -8.8 c |
0.0 a -9.0 b -8.8 c |
0.0 a -9.2 b -8.9 c |
0.0 a -9.4 b -9.1 c |
0.0 a -9.0 b -8.7 c |
0.0 a -9.5 b -9.2 c |
0.0 a -9.1 b -8.9 c |
0.0 a -8.7 b -8.6 c |
0.0 a -9.2 b -9.1 c |
0.0 a -8.4 b -8.3 c |
||||
HSEh1PBE | 0.0 a -10.0 b -9.2 c |
0.0 a -10.1 b -9.2 c |
0.0 a -7.0 b -6.2 c |
0.0 a -11.5 b -10.7 c |
0.0 a -9.1 b -8.7 c |
0.0 a -9.1 b -8.8 c |
0.0 a -8.9 b -8.8 c |
0.0 a -9.1 b -8.8 c |
0.0 a -9.3 b -9.0 c |
0.0 a -8.9 b -8.6 c |
0.0 a -9.4 b -9.1 c |
0.0 a -9.1 b -8.9 c |
0.0 a -8.6 b -8.5 c |
0.0 a -9.1 b -9.0 c |
0.0 a -8.3 b -8.3 c |
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TPSSh | 0.0 a -9.7 b |
0.0 a -10.7 b -9.8 c |
0.0 a -7.3 b -6.5 c |
0.0 a -12.0 b -11.3 c |
0.0 a -9.4 b -9.1 c |
0.0 a -9.5 b -9.1 c |
0.0 a -9.3 b -9.1 c |
0.0 a -9.5 b -9.2 c |
0.0 a -9.7 b |
0.0 a -9.2 b |
0.0 a -9.8 b -9.5 c |
0.0 a -9.3 b -9.1 c |
0.0 a -8.9 b -8.8 c |
0.0 a -9.3 b -9.2 c |
0.0 a -8.6 b -8.5 c |
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wB97X-D | 0.0 a -10.4 b |
0.0 a -10.7 b |
0.0 a -8.0 b -7.2 c |
0.0 a -11.9 b |
0.0 a -9.8 b -9.4 c |
0.0 a -9.8 b |
0.0 a -9.6 b -9.4 c |
0.0 a -9.6 b |
0.0 a -9.8 b -9.5 c |
0.0 a -9.6 b |
0.0 a -10.0 b -9.6 c |
0.0 a -9.6 b 111.7 c |
0.0 a -9.2 b -9.2 c |
0.0 a -9.9 b |
0.0 a -9.0 b -9.0 c |
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B97D3 | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -7.4 b -7.0 c |
NC NC |
NC NC |
NC NC |
||||||||||
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 | 0.0 a -8.7 b -7.8 c |
0.0 a -9.6 b -8.8 c |
0.0 a -6.9 b -6.2 c |
0.0 a -10.2 b -9.5 c |
0.0 a -7.9 b -7.8 c |
0.0 a -7.6 b -7.5 c |
NC NC |
NC NC |
0.0 a -6.8 b -6.7 c |
0.0 a -7.7 b -7.9 c |
0.0 a -6.3 b -6.6 c |
0.0 a -6.5 b -6.7 c |
NC NC |
||||
MP2=FULL | 0.0 a -8.7 b -7.8 c |
0.0 a -9.5 b -8.7 c |
NC NC |
0.0 a -10.1 b -9.3 c |
0.0 a -7.7 b -7.6 c |
NC NC |
NC NC |
NC NC |
0.0 a -6.3 b -6.1 c |
0.0 a -7.7 b -7.8 c |
0.0 a -6.6 b -6.9 c |
0.0 a -6.3 b -6.6 c |
0.0 a -5.5 b -5.7 c |
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MP3 | NC NC |
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B2PLYP | 0.0 a -9.4 b -8.5 c |
0.0 a -11.0 b -10.2 c |
0.0 a -7.9 b -7.2 c |
0.0 a -11.9 b -11.2 c |
NC NC |
0.0 a -9.4 b -9.1 c |
0.0 a -7.9 b -7.5 c |
NC NC |
0.0 a -9.4 b -9.3 c |
NC NC |
0.0 a -9.4 b -9.4 c |
0.0 a -8.7 b -8.7 c |
0.0 a -9.2 b -9.2 c |
0.0 a -8.1 b -8.1 c |
||||
B2PLYP=FULL | 0.0 a -9.4 b -8.5 c |
0.0 a -11.0 b -10.1 c |
0.0 a -7.9 b -7.2 c |
0.0 a -11.9 b -11.2 c |
0.0 a -9.4 b -9.1 c |
0.0 a -9.3 b -9.0 c |
0.0 a -8.0 b -7.7 c |
0.0 a -9.3 b -9.1 c |
0.0 a -9.4 b -9.2 c |
NC NC |
NC NC |
NC NC |
0.0 a -9.1 b -9.2 c |
0.0 a -8.3 b -8.3 c |
||||
B2PLYP=FULLultrafine | 0.0 a -9.4 b |
0.0 a -11.0 b |
0.0 a -7.9 b |
0.0 a -11.9 b |
0.0 a -8.0 b |
0.0 a -9.3 b |
0.0 a -9.4 b |
0.0 a -8.9 b |
0.0 a -9.1 b |
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Configuration interaction | CID | 0.0 a -11.8 b -10.6 c |
0.0 a -9.3 b -8.4 c |
0.0 a -12.4 b -11.4 c |
0.0 a -10.8 b -10.3 c |
0.0 a -10.5 b -10.2 c |
||||||||||||
CISD | 0.0 a -11.9 b -10.7 c |
0.0 a -9.2 b -8.3 c |
0.0 a -12.5 b -11.4 c |
0.0 a -10.7 b -10.2 c |
NC NC |
|||||||||||||
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 | 0.0 a -10.7 b -9.8 c |
0.0 a -8.0 b -7.2 c |
0.0 a -11.2 b -10.4 c |
0.0 a -9.1 b -8.8 c |
0.0 a -8.7 b -8.4 c |
0.0 a -8.6 b -8.6 c |
NC NC |
0.0 a -8.5 c |
NC NC |
0.0 a -8.4 b -8.4 c |
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QCISD(T) | 0.0 a -8.6 b |
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Coupled Cluster | CCD | 0.0 a -10.6 b -9.6 c |
0.0 a -8.1 b -7.3 c |
0.0 a -11.1 b -10.2 c |
0.0 a -9.4 b -9.0 c |
0.0 a -8.9 b -8.6 c |
0.0 a -8.8 b -8.7 c |
0.0 a -8.7 b -8.7 c |
0.0 a -9.1 b -8.7 c |
0.0 a -9.3 b -9.2 c |
0.0 a -8.7 b |
|||||||
CCSD | 0.0 a -9.2 b |
0.0 a -8.9 b |
0.0 a -9.2 b |
|||||||||||||||
CCSD=FULL | 0.0 a -9.2 b |
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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 | 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 -15.3 b -14.3 c |
NC NC |
0.0 a -15.2 b -14.2 c |
0.0 a -13.1 b -12.6 c |
0.0 a -14.8 b -13.4 c |
0.0 a -13.7 b -12.4 c |
0.0 a -12.0 b -11.7 c |
||
density functional | B3LYP | 0.0 a -12.9 b -12.6 c |
0.0 a -10.3 b -10.4 c |
0.0 a -12.6 b -12.3 c |
0.0 a -10.4 b -10.5 c |
0.0 a -12.2 b -11.6 c |
0.0 a -11.7 b -11.2 c |
0.0 a -9.4 b -9.4 c |
||
PBEPBE | 0.0 a -7.8 b -7.9 c |
|||||||||
wB97X-D | 0.0 a -11.9 b |
0.0 a -9.7 b |
0.0 a -11.7 b |
0.0 a -9.8 b |
0.0 a -11.5 b |
0.0 a -10.9 b |
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Moller Plesset perturbation | MP2 | 0.0 a -9.7 b -9.5 c |
0.0 a -7.7 b -8.1 c |
0.0 a -9.8 b -9.1 c |
0.0 a -9.6 b -9.1 c |
0.0 a -5.6 b -5.8 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.