return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C2H4ClF

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH2FCH2Cl 762505 Ethane, 1-chloro-2-fluoro-   sketch of Ethane, 1-chloro-2-fluoro-
b CH3CHFCl 1615754 Ethane, 1-chloro-1-fluoro- 0.0 sketch of Ethane, 1-chloro-1-fluoro-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 26.1 a
0.0 b
G2MP2 23.9 a
0.0 b
G2 24.3 a
0.0 b
G3 24.1 a
0.0 b
G3B3 22.5 a
0.0 b
CBS-Q 23.9 a
0.0 b

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 25.8 a
0.0 b
8.2 a
0.0 b
10.3 a
0.0 b
5.6 a
0.0 b
14.5 a
0.0 b
14.5 a
0.0 b
12.5 a
0.0 b
12.8 a
0.0 b
12.5 a
0.0 b
16.7 a
0.0 b
12.1 a
0.0 b
13.4 a
0.0 b
14.3 a
0.0 b
12.3 a
0.0 b
13.9 a
0.0 b
density functional LSDA 53.2 a
0.0 b
-299.0 a
0.0 b
30.0 a
0.0 b
29.5 a
0.0 b
31.6 a
0.0 b
31.6 a
0.0 b
29.8 a
0.0 b
30.0 a
0.0 b
29.9 a
0.0 b
31.9 a
0.0 b
  32.6 a
0.0 b
30.3 a
0.0 b
28.6 a
0.0 b
 
SVWN   33.4 a
0.0 b
    31.5 a
0.0 b
  29.8 a
0.0 b
               
BLYP 48.6 a
0.0 b
27.2 a
0.0 b
24.1 a
0.0 b
20.7 a
0.0 b
24.5 a
0.0 b
24.6 a
0.0 b
20.7 a
0.0 b
22.5 a
0.0 b
22.5 a
0.0 b
26.3 a
0.0 b
  24.8 a
0.0 b
22.5 a
0.0 b
20.2 a
0.0 b
 
B1B95 26.5 a
0.0 b
-270.7 a
0.0 b
23.6 a
0.0 b
24.8 a
0.0 b
23.2 a
0.0 b
41.4 a
0.0 b
25.9 a
0.0 b
27.4 a
0.0 b
27.4 a
0.0 b
28.6 a
0.0 b
  27.3 a
0.0 b
22.1 a
0.0 b
20.6 a
0.0 b
 
B3LYP 41.4 a
0.0 b
22.5 a
0.0 b
20.6 a
0.0 b
17.5 a
0.0 b
22.4 a
0.0 b
22.6 a
0.0 b
19.4 a
0.0 b
20.7 a
0.0 b
20.7 a
0.0 b
24.3 a
0.0 b
19.7 a
0.0 b
  21.1 a
0.0 b
19.1 a
0.0 b
20.1 a
0.0 b
B3LYPultrafine         22.5 a
0.0 b
              21.1 a
0.0 b
  20.1 a
0.0 b
B3PW91 41.8 a
0.0 b
22.7 a
0.0 b
20.7 a
0.0 b
18.5 a
0.0 b
23.2 a
0.0 b
23.4 a
0.0 b
20.7 a
0.0 b
21.6 a
0.0 b
21.7 a
0.0 b
24.8 a
0.0 b
  23.3 a
0.0 b
22.1 a
0.0 b
20.2 a
0.0 b
 
mPW1PW91 40.3 a
0.0 b
17.2 a
0.0 b
20.3 a
0.0 b
18.1 a
0.0 b
18.7 a
0.0 b
18.8 a
0.0 b
16.4 a
0.0 b
17.3 a
0.0 b
21.7 a
0.0 b
24.7 a
0.0 b
  18.7 a
0.0 b
17.8 a
0.0 b
20.3 a
0.0 b
 
M06-2X     8040.4 a
0.0 b
  22.9 a
0.0 b
                   
PBEPBE 49.8 a
0.0 b
28.7 a
0.0 b
25.4 a
0.0 b
23.6 a
0.0 b
26.8 a
0.0 b
27.0 a
0.0 b
24.1 a
0.0 b
25.3 a
0.0 b
25.4 a
0.0 b
28.1 a
0.0 b
  27.2 a
0.0 b
25.4 a
0.0 b
23.5 a
0.0 b
24.3 a
0.0 b
PBEPBEultrafine         26.9 a
0.0 b
                   
PBE1PBE         23.9 a
0.0 b
                   
HSEh1PBE   22.7 a
0.0 b
    23.8 a
0.0 b
  21.5 a
0.0 b
          22.8 a
0.0 b
   
TPSSh         21.9 a
0.0 b
  18.9 a
0.0 b
          20.4 a
0.0 b
   
wB97X-D     19.1 a
0.0 b
  22.1 a
0.0 b
  19.7 a
0.0 b
  20.7 a
0.0 b
  18.3 a
0.0 b
-16.4 a
0.0 b
21.2 a
0.0 b
  20.5 a
0.0 b
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 30.4 a
0.0 b
18.5 a
0.0 b
18.8 a
0.0 b
15.3 a
0.0 b
24.0 a
0.0 b
23.8 a
0.0 b
  23.1 a
0.0 b
21.6 a
0.0 b
26.2 a
0.0 b
21.5 a
0.0 b
23.2 a
0.0 b
22.4 a
0.0 b
21.1 a
0.0 b
 
MP2=FULL   18.6 a
0.0 b
    24.4 a
0.0 b
24.1 a
0.0 b
23.1 a
0.0 b
23.4 a
0.0 b
21.8 a
0.0 b
    23.3 a
0.0 b
     
MP3         21.1 a
0.0 b
                   
MP3=FULL         21.5 a
0.0 b
  20.2 a
0.0 b
               
B2PLYP         22.6 a
0.0 b
              21.3 a
0.0 b
   
B2PLYP=FULLultrafine         18.6 a
0.0 b
                   
Configuration interaction CID         19.4 a
0.0 b
                   
CISD         19.7 a
0.0 b
                   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   15.4 a
0.0 b
    21.3 a
0.0 b
    20.4 a
0.0 b
             
Coupled Cluster CCD         20.5 a
0.0 b
                   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.3 a
0.0 b
10.1 a
0.0 b
2.0 a
0.0 b
11.8 a
0.0 b
1.1 a
0.0 b
1.0 a
0.0 b
density functional B3LYP 11.1 a
0.0 b
17.0 a
0.0 b
12.7 a
0.0 b
18.8 a
0.0 b
13.8 a
0.0 b
13.9 a
0.0 b
Moller Plesset perturbation MP2 9.6 a
0.0 b
19.2 a
0.0 b
11.4 a
0.0 b
21.3 a
0.0 b
11.8 a
0.0 b
11.1 a
0.0 b
NC = not calculated
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.