IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H8Cl2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H8Cl2 | 110565 | 1,4-Dichlorobutane | ||
b | C4H8Cl2 | 616217 | Butane, 1,2-dichloro- | ||
c | C4H8Cl2 | 1190223 | Butane, 1,3-dichloro- | ||
d | C4H8Cl2 | 2211678 | Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- | ||
e | C4H8Cl2 | 4028562 | Butane, 2,3-dichloro-, (r*,s*)- |
composite | G1 | 0.0 a -16.5 b -17.1 c -30.0 e |
---|---|---|
G2MP2 | 0.0 a -16.7 b -17.4 c -30.7 e |
|
G3B3 | 0.0 a -15.9 b -16.5 c -28.6 e |
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 -0.5 b -5.7 c -7.2 e |
0.0 a -9.5 b -14.1 c -22.3 e |
0.0 a -5.3 b -9.8 c -13.2 e |
0.0 a -3.8 b -10.8 c -13.7 e |
0.0 a -0.4 b -6.0 c -4.7 e |
0.0 a -0.9 b -6.5 c -5.5 e |
0.0 a -0.6 b -6.5 c -5.1 e |
0.0 a -0.6 b -6.3 c -4.8 e |
0.0 a -1.3 b -7.0 c -5.9 e |
0.0 a -1.2 b -6.2 c -5.4 e |
0.0 a -1.9 b -6.9 c -6.7 e |
0.0 a -1.2 b -6.6 c -5.5 e |
0.0 a -3.5 b -8.2 c -8.9 e |
0.0 a -1.1 b -6.1 c -5.0 e |
0.0 a -1.7 b -7.1 c -6.9 e |
0.0 a -0.5 b -5.9 c -4.4 e |
0.0 a -0.5 b -5.9 c -4.3 e |
density functional | LSDA | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||
BLYP | 0.0 a -6.1 b -7.7 c -14.3 e |
0.0 a -14.7 b -14.9 c -28.2 e |
0.0 a -9.5 b -12.3 c -20.6 e |
0.0 a -5.9 b -8.7 c -12.4 e |
0.0 a -6.1 b -8.9 c -12.8 e |
0.0 a -5.4 b -8.8 c -12.0 e |
0.0 a -6.0 b -9.3 c -12.8 e |
0.0 a -7.1 b -9.3 c -13.8 e |
0.0 a -8.1 b -10.0 c -14.9 e |
0.0 a -6.1 b -8.5 c -12.0 e |
0.0 a -5.7 b -8.7 c -11.9 e |
|||||||
B1B95 | 0.0 a -4.9 b -7.8 c -13.1 e |
0.0 a -14.3 b -15.2 c -26.8 e |
0.0 a -10.8 b -14.5 c -23.5 e |
0.0 a -7.7 b -10.3 c -15.5 e |
0.0 a -8.3 b -10.7 c -16.3 e |
0.0 a -8.0 b -10.9 c -16.1 e |
0.0 a -7.8 b -10.8 c -16.0 e |
0.0 a -8.7 b -11.5 c -17.2 e |
0.0 a -8.7 b -10.4 c -16.4 e |
0.0 a -10.4 b -12.0 c -18.5 e |
0.0 a -8.5 b -10.4 c -16.3 e |
0.0 a -8.9 b -11.0 c -17.0 e |
||||||
B3LYP | 0.0 a -5.2 b -7.8 c -13.5 e |
0.0 a -14.6 b -16.0 c -28.8 e |
0.0 a -9.6 b -11.9 c -19.3 e |
0.0 a -8.6 b -12.6 c -19.9 e |
0.0 a -5.2 b -8.7 c -11.8 e |
0.0 a -5.6 b -9.0 c -12.4 e |
0.0 a -5.1 b -9.0 c -12.0 e |
0.0 a -5.0 b -8.8 c -11.7 e |
0.0 a -5.9 b -9.6 c -12.9 e |
0.0 a -6.4 b -9.1 c -13.1 e |
0.0 a -6.4 b -9.4 c -13.2 e |
0.0 a -6.2 b -9.4 c -12.8 e |
0.0 a -7.7 b -10.2 c -14.7 e |
0.0 a -5.8 b -8.7 c -11.9 e |
0.0 a -5.5 b -8.9 c -12.1 e |
0.0 a -5.2 b -8.5 c -11.3 e |
||
B3LYPultrafine | 0.0 a -5.2 b -8.7 c -11.9 e |
0.0 a -5.2 b -8.5 c -11.3 e |
||||||||||||||||
B3PW91 | 0.0 a -3.6 b -7.0 c -11.3 e |
0.0 a -15.7 b -17.2 c -31.1 e |
0.0 a -10.7 b -12.8 c -21.3 e |
0.0 a -8.7 b -12.9 c -20.4 e |
0.0 a -5.3 b -8.7 c -12.1 e |
0.0 a -5.9 b -9.2 c -12.9 e |
0.0 a -5.8 b -9.4 c -12.9 e |
0.0 a -5.7 b -9.2 c -12.6 e |
0.0 a -6.7 b -10.1 c -14.1 e |
0.0 a -6.2 b -8.8 c -12.9 e |
0.0 a -7.9 b -10.4 c -15.3 e |
0.0 a -6.0 b -8.6 c -12.2 e |
0.0 a -6.4 b -9.4 c -13.4 e |
|||||
mPW1PW91 | 0.0 a -4.3 b -7.6 c -12.4 e |
0.0 a -16.9 b -18.3 c -33.1 e |
0.0 a -11.9 b -13.9 c -23.2 e |
0.0 a -9.5 b -13.6 c -21.6 e |
0.0 a -6.1 b -9.3 c -13.5 e |
0.0 a -6.7 b -9.8 c -14.3 e |
0.0 a -6.5 b -9.9 c -14.2 e |
0.0 a -9.7 c -13.8 e |
0.0 a -7.3 b 238.3 c -15.2 e |
0.0 a -7.0 b -9.5 c -14.1 e |
0.0 a -8.8 b -11.1 c -16.9 e |
0.0 a -6.8 b -9.4 c -13.5 e |
0.0 a -7.2 b -10.1 c -14.8 e |
|||||
M06-2X | 0.0 a -18.7 b -20.7 c -31.8 d -30.3 e |
0.0 a -11.5 b -13.8 c -21.6 e |
||||||||||||||||
PBEPBE | 0.0 a -6.7 b -8.6 c -15.5 e |
0.0 a -19.0 b -18.8 c -35.2 e |
0.0 a -13.8 b -14.6 c -25.4 e |
0.0 a -11.9 b -14.6 c -24.6 e |
0.0 a -8.3 b -10.6 c -16.2 e |
0.0 a -8.8 b -11.0 c -16.9 e |
0.0 a -8.4 b -11.0 c -16.7 e |
0.0 a -8.3 b -10.8 c -16.3 e |
0.0 a -9.1 b -11.6 c -17.7 e |
0.0 a -9.4 b -10.8 c -17.2 e |
0.0 a -10.9 b -12.2 c -19.2 e |
0.0 a -9.0 b -10.6 c -16.4 e |
0.0 a -8.9 b -11.0 c -16.9 e |
|||||
PBEPBEultrafine | 0.0 a -8.2 b -10.4 c -16.1 e |
|||||||||||||||||
PBE1PBE | 0.0 a -7.1 b -10.1 c -14.8 e |
|||||||||||||||||
HSEh1PBE | 0.0 a -18.3 b -19.2 c -35.0 e |
0.0 a -7.4 b -10.2 c -15.3 e |
0.0 a -7.7 b -10.8 c -16.0 e |
0.0 a -8.0 b -10.2 c -15.5 e |
||||||||||||||
TPSSh | 0.0 a -6.7 b -9.3 c -14.0 e |
0.0 a -6.9 b -9.7 c -14.4 e |
0.0 a -7.6 b -9.4 c -14.6 e |
0.0 a -7.2 b -9.1 c -13.9 e |
||||||||||||||
wB97X-D | 0.0 a -11.1 b -13.8 c -22.4 e |
0.0 a -6.4 b -10.3 c -14.4 e |
0.0 a -6.7 b -10.9 c -15.2 e |
0.0 a -7.8 b -11.7 c -17.0 e |
0.0 a -7.5 b -11.1 c -15.6 e |
0.0 a -6.7 b -10.9 c -15.2 e |
0.0 a -6.9 b -10.7 c -14.6 e |
0.0 a -6.4 b -10.4 c -14.0 e |
||||||||||
B97D3 | 0.0 a -20.6 b -19.9 c -36.9 e |
0.0 a -11.2 b -12.7 c -20.0 e |
0.0 a -11.2 b -13.1 c -20.4 e |
0.0 a -11.8 b -13.6 c -21.3 e |
0.0 a -12.5 b -13.4 c -23.4 d -21.5 e |
0.0 a -12.0 b -13.3 c -22.9 d -20.8 e |
0.0 a -11.7 b -12.7 c -20.0 e |
0.0 a -11.1 b -12.5 c -19.4 e |
||||||||||
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 -3.0 b -7.0 c -11.1 e |
0.0 a -14.3 b -16.5 c -29.8 e |
0.0 a -14.6 b -16.4 c -28.5 e |
0.0 a -10.2 b -14.3 c -23.7 e |
0.0 a -11.7 b -14.1 c -23.5 e |
0.0 a -11.7 b -13.9 c -23.3 e |
0.0 a -13.6 b -15.6 c -26.2 e |
0.0 a -13.6 b -15.1 c -25.6 e |
0.0 a -15.2 b -15.9 c -28.0 e |
0.0 a -15.6 b -16.3 c -27.9 e |
0.0 a -14.2 b -15.2 c -25.9 e |
0.0 a -15.4 c -26.9 e |
|||||
MP2=FULL | 0.0 a -12.3 b -14.6 c -24.5 e |
0.0 a -14.2 b -16.1 c -27.1 e |
0.0 a -14.2 b -15.6 c -26.5 e |
|||||||||||||||
MP3 | 0.0 a -8.1 b -11.4 c -17.3 e |
|||||||||||||||||
MP3=FULL | 0.0 a -8.6 b -11.8 c -18.1 e |
0.0 a -10.0 b -13.1 c -20.0 e |
||||||||||||||||
B2PLYP | 0.0 a -7.5 b -10.7 c -16.0 e |
0.0 a -9.1 b -11.2 c -17.5 e |
||||||||||||||||
B2PLYP=FULLultrafine | 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -15.5 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -0.5 b -7.9 c -7.3 e |
0.0 a -0.6 b -5.8 c -4.5 e |
0.0 a -2.0 b -9.1 c -10.0 e |
0.0 a -1.0 b -6.4 c -5.4 e |
0.0 a -3.0 b -10.0 c -11.6 e |
0.0 a -4.0 b -10.3 c -12.7 e |
0.0 a -1.0 b -6.0 c -4.8 e |
||
density functional | B1B95 | 0.0 a -6.7 b -10.7 c -15.8 e |
0.0 a -6.1 b -8.8 c -12.6 e |
|||||||
B3LYP | 0.0 a -5.9 b -10.0 c -14.6 e |
0.0 a -5.3 b -8.2 c -11.4 e |
0.0 a -7.8 b -11.4 c -17.5 e |
0.0 a -6.6 b -9.3 c -13.2 e |
0.0 a -8.0 b -12.1 c -18.4 e |
0.0 a -8.7 b -12.1 c -19.2 e |
0.0 a -6.0 b -8.8 c -12.0 e |
|||
PBEPBE | 0.0 a -9.2 b -10.6 c -16.7 e |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -7.8 b -12.0 c -18.8 e |
0.0 a -11.1 b -13.5 c -23.0 e |
0.0 a -12.9 b -15.6 c -26.1 e |
0.0 a -15.4 b -17.1 c -28.9 e |
0.0 a -10.8 b -14.4 c -23.7 e |
0.0 a -13.6 b -15.9 c -27.1 e |
0.0 a -15.0 b -15.4 c -27.1 e |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -12.5 b -17.1 c -23.6 e |
0.0 a -5.4 b -9.0 c -18.1 e |
||
MP2FC// B3LYP/6-31G* | 0.0 a -13.8 b -14.8 c -25.2 e |
||||
MP2FC// MP2FC/6-31G* | 0.0 a -16.5 b -31.1 e |
0.0 a -15.5 b -28.5 e |
|||
Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a -10.0 b -19.5 e |
|||
CCSD(T)// MP2FC/6-31G* | 0.0 a -12.4 b -23.4 e |
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.