return to home page

IV.A.4. (XIV.F.)

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

Isomers of C2H5O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH2O 2154509 Ethoxy radical 0.0 sketch of Ethoxy radical
b CH2CH2OH 4422542 2-hydroxy ethyl radical   sketch of 2-hydroxy ethyl radical
c CH3OCH2 16520040 methoxymethyl radical   sketch of methoxymethyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3B3 0.0 a
-8.0 b
21.1 c
CBS-Q 0.0 a
-10.2 b
15.0 c

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 0.0 a
140.9 b
115.9 c
0.0 a
65.3 b
75.5 c
0.0 a
65.3 b
75.5 c
0.0 a
52.6 b
89.9 c

NC
NC
0.0 a
35.2 b
63.9 c
0.0 a
26.4 b
59.5 c
0.0 a
45.8 b
62.4 c
0.0 a
29.8 b
59.9 c
0.0 a
34.7 b
60.0 c
0.0 a
28.9 b
0.0 a
35.1 b
63.3 c
0.0 a
28.1 b
56.5 c
0.0 a
26.6 b
63.4 c
0.0 a
26.4 b
55.7 c
ROHF   0.0 a
65.2 b
75.5 c
0.0 a
65.2 b
75.5 c
0.0 a
52.6 b
89.9 c
0.0 a
48.9 b
65.3 c
0.0 a
35.3 b
63.9 c
0.0 a
40.9 b
61.3 c
0.0 a
45.9 b
62.4 c
0.0 a
29.8 b
59.9 c
    0.0 a
35.2 b
63.3 c
0.0 a
28.2 b
56.5 c
0.0 a
26.7 b
63.4 c
0.0 a
26.5 b
55.7 c
density functional LSDA
NC
NC
0.0 a
38.1 b
15.5 c
0.0 a
38.1 b
15.5 c
0.0 a
31.4 b
32.3 c
0.0 a
23.2 b
13.6 c
0.0 a
12.4 b
13.6 c
0.0 a
2.3 b
14.5 c
0.0 a
21.3 b
16.0 c
0.0 a
5.3 b
13.4 c
0.0 a
6.9 b
7.0 c
  0.0 a
7.9 b
9.4 c
0.0 a
-1.7 b
9.0 c
0.0 a
-5.4 b
12.9 c
0.0 a
-5.5 b
8.8 c
SVWN   0.0 a
38.1 b
15.5 c
    0.0 a
9.4 b
-0.2 c
  0.0 a
2.2 b
14.5 c
               
BLYP 0.0 a
99.9 b
26.6 c
0.0 a
49.9 b
23.8 c
0.0 a
49.9 b
23.8 c
0.0 a
41.0 b
39.2 c
0.0 a
34.0 b
23.7 c
0.0 a
23.2 b
23.2 c
0.0 a
9.9 b
21.5 c
0.0 a
28.5 b
21.9 c
0.0 a
14.3 b
19.9 c
0.0 a
17.7 b
16.2 c
  0.0 a
18.4 b
18.5 c
0.0 a
7.8 b
16.4 c
   
B1B95 0.0 a
113.7 b
51.1 c
0.0 a
50.3 b
37.3 c
0.0 a
50.3 b
37.3 c
0.0 a
40.7 b
52.4 c
0.0 a
33.4 b
32.2 c
0.0 a
33.4 b
32.2 c
0.0 a
9.8 b
28.0 c
0.0 a
29.2 b
29.9 c
0.0 a
13.3 b
27.4 c
0.0 a
16.5 b
25.1 c
  0.0 a
18.0 b
28.3 c
0.0 a
7.8 b
23.0 c
0.0 a
4.0 b
28.1 c
0.0 a
3.7 b
21.6 c
B3LYP 0.0 a
108.9 b
46.0 c
0.0 a
50.4 b
33.6 c
0.0 a
50.4 b
33.6 c
0.0 a
39.5 b
47.5 c
0.0 a
32.1 b
28.8 c
0.0 a
20.6 b
28.0 c
0.0 a
7.8 b
25.0 c
0.0 a
26.6 b
26.3 c
0.0 a
11.6 b
24.0 c
0.0 a
15.4 b
21.1 c
0.0 a
8.4 b
0.0 a
16.3 b
24.0 c
0.0 a
5.6 b
19.7 c
0.0 a
0.7 b
24.1 c
0.0 a
1.2 b
18.7 c
B3LYPultrafine         0.0 a
32.3 b
28.9 c
                   
B3PW91 0.0 a
110.7 b
53.6 c
0.0 a
47.4 b
38.6 c
0.0 a
47.4 b
38.6 c
0.0 a
36.9 b
51.3 c
0.0 a
28.4 b
30.9 c
0.0 a
16.3 b
29.9 c
0.0 a
5.1 b
26.7 c
0.0 a
24.1 b
28.8 c
0.0 a
8.3 b
26.3 c
0.0 a
11.7 b
23.8 c
  0.0 a
13.3 b
26.8 c
0.0 a
2.5 b
21.7 c
   
mPW1PW91 0.0 a
112.9 b
59.0 c
0.0 a
47.6 b
41.3 c
0.0 a
47.7 b
41.1 c
0.0 a
37.4 b
54.3 c
0.0 a
28.6 b
33.0 c
0.0 a
16.3 b
31.9 c
0.0 a
4.9 b
28.4 c
0.0 a
24.6 b
30.8 c
0.0 a
8.6 b
28.2 c
0.0 a
12.0 b
25.9 c
  0.0 a
13.7 b
29.0 c
0.0 a
3.0 b
23.6 c
0.0 a
-0.1 b
28.5 c
0.0 a
-0.7 b
22.6 c
M06-2X 0.0 a
102.8 b
46.6 c
0.0 a
45.3 b
35.1 c
0.0 a
45.3 b
35.1 c
0.0 a
33.4 b
48.3 c
0.0 a
20.3 b
20.6 c
0.0 a
8.7 b
19.8 c
0.0 a
-1.5 b
17.7 c
0.0 a
17.0 b
19.7 c
0.0 a
1.1 b
17.0 c
0.0 a
3.0 b
  0.0 a
3.8 b
15.1 c
0.0 a
-5.4 b
12.0 c
0.0 a
-8.5 b
0.0 a
-8.4 b
11.3 c
PBEPBE 0.0 a
102.5 b
33.8 c
0.0 a
47.4 b
29.0 c
0.0 a
47.4 b
29.0 c
0.0 a
39.2 b
44.6 c
0.0 a
30.7 b
26.8 c
0.0 a
18.6 b
25.4 c
0.0 a
7.6 b
24.6 c
0.0 a
27.0 b
25.8 c
0.0 a
11.6 b
23.5 c
0.0 a
13.6 b
19.3 c
  0.0 a
15.3 b
21.9 c
0.0 a
4.9 b
19.3 c
0.0 a
1.4 b
24.2 c
0.0 a
0.5 b
18.8 c
HSEh1PBE 0.0 a
118.0 b
63.0 c
0.0 a
48.6 b
41.5 c
0.0 a
48.6 b
41.5 c
0.0 a
38.4 b
55.4 c
0.0 a
29.7 b
33.9 c
0.0 a
17.5 b
32.8 c
0.0 a
6.4 b
30.1 c
0.0 a
26.5 b
32.5 c
0.0 a
10.4 b
29.9 c
0.0 a
12.8 b
26.7 c
  0.0 a
14.6 b
29.9 c
0.0 a
4.5 b
25.1 c
0.0 a
1.0 b
30.2 c
0.0 a
0.6 b
24.1 c
TPSSh             0.0 a
14.2 b
25.5 c
               
Moller Plesset perturbation MP2 0.0 a
128.1 b
87.0 c
0.0 a
34.5 b
32.0 c
0.0 a
34.5 b
32.0 c
0.0 a
15.4 b
42.3 c
0.0 a
5.6 b
17.4 c
0.0 a
-3.7 b
16.6 c

NC
NC
0.0 a
6.5 b
16.7 c
0.0 a
-11.9 b
14.5 c
0.0 a
-12.1 b
7.1 c
0.0 a
-15.4 b
0.0 a
-6.6 b
15.3 c
0.0 a
-22.8 b
2.9 c
0.0 a
-25.7 b
8.8 c
0.0 a
0.5 c
MP2=FULL 0.0 a
128.3 b
87.3 c
0.0 a
34.4 b
31.9 c
0.0 a
34.4 b
31.9 c
0.0 a
15.3 b
42.1 c
0.0 a
5.5 b
17.0 c
0.0 a
-3.5 b
16.3 c
0.0 a
-17.3 b
10.1 c
0.0 a
6.3 b
16.9 c
0.0 a
-11.9 b
14.7 c
0.0 a
-9.7 b
10.3 c
  0.0 a
-6.5 b
15.2 c
0.0 a
-22.4 b
3.0 c
0.0 a
-25.4 b
8.4 c
0.0 a
1.7 c
ROMP2 0.0 a
151.3 b
121.3 c
0.0 a
81.3 b
85.0 c
0.0 a
81.3 b
85.0 c
0.0 a
65.3 b
97.6 c
0.0 a
56.1 b
68.1 c
0.0 a
42.9 b
67.4 c
0.0 a
33.4 b
62.8 c
0.0 a
52.3 b
64.8 c
0.0 a
37.3 b
63.4 c

NC
NC
  0.0 a
41.7 b
66.0 c
0.0 a
32.7 b
57.3 c
0.0 a
31.5 b
64.7 c
 
MP3         0.0 a
21.3 b
38.3 c
                   
MP3=FULL         0.0 a
21.3 b
38.0 c
  0.0 a
2.4 b
32.2 c
               
MP4   0.0 a
47.4 b
37.3 c
    0.0 a
25.8 b
31.3 c
      0.0 a
6.5 b
25.3 c
      0.0 a
-2.9 b
   
Configuration interaction CID   0.0 a
47.2 b
50.8 c
0.0 a
47.2 b
50.8 c
0.0 a
31.3 b
62.6 c
0.0 a
24.3 b
40.1 c
    0.0 a
23.1 b
37.5 c
             
CISD   0.0 a
47.6 b
48.6 c
0.0 a
47.6 b
48.6 c
0.0 a
32.5 b
61.3 c
0.0 a
26.2 b
40.1 c
    0.0 a
24.6 b
37.2 c
             
Quadratic configuration interaction QCISD   0.0 a
45.2 b
40.5 c

NC
NC
0.0 a
27.1 b
50.4 c
0.0 a
27.1 b
37.5 c
0.0 a
-3.1 b
14.5 c
0.0 a
3.1 b
27.4 c
0.0 a
28.3 b
36.9 c
0.0 a
-10.6 b
11.8 c
0.0 a
31.6 c
  0.0 a
13.8 b
31.8 c
     
QCISD(T)         0.0 a
34.0 c
            0.0 a
19.8 c
     
Coupled Cluster CCD   0.0 a
43.6 b
45.9 c
0.0 a
43.6 b
45.9 c
0.0 a
27.3 b
57.5 c
0.0 a
19.8 b
36.1 c
0.0 a
11.5 b
35.0 c
0.0 a
0.2 b
30.0 c
0.0 a
19.5 b
34.0 c
0.0 a
4.7 b
32.8 c
0.0 a
26.6 c
  0.0 a
8.7 b
32.8 c
0.0 a
23.9 c
0.0 a
29.3 c
 
CCSD         0.0 a
23.8 b
36.4 c
            0.0 a
11.8 b
31.8 c
0.0 a
24.3 c
   
CCSD(T)         0.0 a
34.4 c
            0.0 a
29.3 c
 
NC
NC
 
CCSD(T)=FULL         0.0 a
28.4 b
34.1 c
            0.0 a
16.1 b
29.2 c
 
NC
NC
 

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
53.5 b
92.6 c
0.0 a
48.9 b
65.3 c
0.0 a
49.3 b
90.9 c
0.0 a
45.1 b
65.9 c
0.0 a
50.3 b
91.4 c
0.0 a
50.4 b
91.4 c
density functional B3LYP 0.0 a
47.4 b
60.5 c
0.0 a
30.0 b
29.7 c
0.0 a
42.5 b
57.7 c
0.0 a
26.6 b
32.3 c
0.0 a
31.4 b
43.3 c
0.0 a
31.5 b
43.2 c
Moller Plesset perturbation MP2 0.0 a
9.7 b
38.6 c
0.0 a
-2.7 b
11.0 c
0.0 a
6.7 b
36.5 c
0.0 a
-3.9 b
13.0 c
0.0 a
7.9 b
35.8 c
0.0 a
7.8 b
35.8 c
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 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.