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

Isomers of C2H5O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CH2O 2154509 Ethoxy radical 0.0 sketch of Ethoxy radical
b CH3CHOH 2348461 1-hydroxy-ethyl radical   sketch of 1-hydroxy-ethyl radical
c CH2CH2OH 4422542 2-hydroxy ethyl radical   sketch of 2-hydroxy ethyl radical
d 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
-34.4 b
-8.0 c
21.1 d
G4
NC
NC
CBS-Q 0.0 a
-39.4 b
-10.2 c
15.0 d

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 0.0 a
102.9 b
140.9 c
115.9 d
0.0 a
42.2 b
65.3 c
75.5 d
0.0 a
42.2 b
65.3 c
75.5 d
0.0 a
32.4 b
52.6 c
89.9 d
0.0 a
26.1 b
48.9 c
65.3 d
0.0 a
12.4 b
35.2 c
63.9 d
0.0 a
6.0 b
26.4 c
59.5 d
0.0 a
23.8 b
45.8 c
62.4 d
0.0 a
8.0 b
29.8 c
59.9 d
0.0 a
11.6 b
34.7 c
60.0 d

NC
NC
0.0 a
12.3 b
35.1 c
63.3 d
0.0 a
6.5 b
28.1 c
56.5 d
0.0 a
4.4 b
0.0 a
6.6 b
26.6 c
63.4 d
0.0 a
5.0 b
26.4 c
55.7 d
0.0 a
3.6 b
ROHF   0.0 a
50.7 b
65.2 c
75.5 d
0.0 a
50.7 b
65.2 c
75.5 d
0.0 a
41.4 b
52.6 c
89.9 d
0.0 a
36.5 b
48.9 c
65.3 d
0.0 a
22.9 b
35.3 c
63.9 d
0.0 a
30.6 b
40.9 c
61.3 d
0.0 a
34.4 b
45.9 c
62.4 d
0.0 a
18.8 b
29.8 c
59.9 d
 
NC
NC
0.0 a
23.0 b
35.2 c
63.3 d
0.0 a
18.1 b
28.2 c
56.5 d
0.0 a
16.6 b
0.0 a
17.5 b
26.7 c
63.4 d
0.0 a
16.6 b
26.5 c
55.7 d
0.0 a
15.8 b
density functional LSDA
NC
NC
NC
0.0 a
-21.6 b
38.1 c
15.5 d
0.0 a
-21.6 b
38.1 c
15.5 d
0.0 a
-21.2 b
31.4 c
32.3 d
0.0 a
-28.5 b
23.2 c
13.6 d
0.0 a
-39.3 b
12.4 c
13.6 d
0.0 a
-43.8 b
2.3 c
14.5 d
0.0 a
-30.1 b
21.3 c
16.0 d
0.0 a
-45.4 b
5.3 c
13.4 d
0.0 a
-43.7 b
6.9 c
7.0 d

NC
NC
0.0 a
-43.7 b
7.9 c
9.4 d
0.0 a
-49.6 b
-1.7 c
9.0 d
  0.0 a
-49.5 b
-5.4 c
12.9 d
0.0 a
-51.6 b
-5.5 c
8.8 d
 
SVWN  
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
27.7 b
99.9 c
26.6 d
0.0 a
1.2 b
49.9 c
23.8 d
0.0 a
1.2 b
49.9 c
23.8 d
0.0 a
-0.6 b
41.0 c
39.2 d
0.0 a
-8.0 b
34.0 c
23.7 d
0.0 a
-18.9 b
23.2 c
23.2 d
0.0 a
-26.8 b
9.9 c
21.5 d
0.0 a
-14.1 b
28.5 c
21.9 d
0.0 a
-27.9 b
14.3 c
19.9 d
0.0 a
-24.1 b
17.7 c
16.2 d

NC
NC
0.0 a
-24.5 b
18.4 c
18.5 d
0.0 a
-31.6 b
7.8 c
16.4 d
       
B1B95 0.0 a
41.0 b
113.7 c
51.1 d
0.0 a
3.8 b
50.3 c
37.3 d
0.0 a
3.8 b
50.3 c
37.3 d
0.0 a
-0.6 b
40.7 c
52.4 d
0.0 a
-8.9 b
33.4 c
32.2 d
0.0 a
-8.9 b
33.4 c
32.2 d
0.0 a
-28.2 b
9.8 c
28.0 d
0.0 a
-12.7 b
29.2 c
29.9 d
0.0 a
-28.1 b
13.3 c
27.4 d
0.0 a
-25.2 b
16.5 c
25.1 d

NC
NC
0.0 a
-24.4 b
18.0 c
28.3 d
0.0 a
-31.6 b
7.8 c
23.0 d
  0.0 a
-32.4 b
4.0 c
28.1 d
0.0 a
-34.2 b
3.7 c
21.6 d
 
B3LYP 0.0 a
42.1 b
108.9 c
46.0 d
0.0 a
5.9 b
50.4 c
33.6 d
0.0 a
5.9 b
50.4 c
33.6 d
0.0 a
1.1 b
39.5 c
47.5 d
0.0 a
-6.9 b
32.1 c
28.8 d
0.0 a
-18.6 b
20.6 c
28.0 d
0.0 a
-26.7 b
7.8 c
25.0 d
0.0 a
-12.6 b
26.6 c
26.3 d
0.0 a
-27.2 b
11.6 c
24.0 d
0.0 a
-23.4 b
15.4 c
21.1 d

NC
NC
0.0 a
-23.3 b
16.3 c
24.0 d
0.0 a
-31.1 b
5.6 c
19.7 d
0.0 a
-33.2 b
0.0 a
-32.4 b
0.7 c
24.1 d
0.0 a
-34.0 b
1.2 c
18.7 d
0.0 a
-34.8 b
B3LYPultrafine         0.0 a
-6.8 b
32.3 c
28.9 d
                    0.0 a
-33.9 b
1.2 c
18.7 d
 
B3PW91 0.0 a
43.6 b
110.7 c
53.6 d
0.0 a
2.6 b
47.4 c
38.6 d
0.0 a
2.6 b
47.4 c
38.6 d
0.0 a
-2.0 b
36.9 c
51.3 d
0.0 a
-11.2 b
28.4 c
30.9 d
0.0 a
-23.3 b
16.3 c
29.9 d
0.0 a
-30.4 b
5.1 c
26.7 d
0.0 a
-15.0 b
24.1 c
28.8 d
0.0 a
-30.5 b
8.3 c
26.3 d
0.0 a
-27.4 b
11.7 c
23.8 d

NC
NC
0.0 a
-26.4 b
13.3 c
26.8 d
0.0 a
-34.6 b
2.5 c
21.7 d
       
mPW1PW91 0.0 a
47.8 b
112.9 c
59.0 d
0.0 a
4.5 b
47.6 c
41.3 d
0.0 a
4.3 b
47.7 c
41.1 d
0.0 a
-0.4 b
37.4 c
54.3 d
0.0 a
-9.8 b
28.6 c
33.0 d
0.0 a
-22.3 b
16.3 c
31.9 d
0.0 a
-29.7 b
4.9 c
28.4 d
0.0 a
-13.4 b
24.6 c
30.8 d
0.0 a
-29.2 b
8.6 c
28.2 d
0.0 a
-26.2 b
12.0 c
25.9 d

NC
NC
0.0 a
-25.0 b
13.7 c
29.0 d
0.0 a
-33.3 b
3.0 c
23.6 d
  0.0 a
-33.2 b
-0.1 c
28.5 d
0.0 a
-35.8 b
-0.7 c
22.6 d
 
M06-2X 0.0 a
41.3 b
102.8 c
46.6 d
0.0 a
5.9 b
45.3 c
35.1 d
0.0 a
2222.0 b
20.3 c
20.6 d
0.0 a
-2.4 b
33.4 c
48.3 d
0.0 a
-16.7 b
20.3 c
20.6 d
0.0 a
-28.4 b
8.7 c
19.8 d
0.0 a
-34.6 b
-1.5 c
17.7 d
0.0 a
-18.9 b
17.0 c
19.7 d
0.0 a
-34.3 b
1.1 c
17.0 d
0.0 a
-34.7 b
3.0 c

NC
NC
0.0 a
-34.4 b
3.8 c
15.1 d
0.0 a
-39.3 b
-5.4 c
12.0 d
  0.0 a
-40.8 b
-8.5 c
0.0 a
-41.4 b
-8.4 c
11.3 d
 
PBEPBE 0.0 a
27.3 b
102.5 c
33.8 d
0.0 a
-2.7 b
47.4 c
29.0 d
0.0 a
-2.7 b
47.4 c
29.0 d
0.0 a
-4.3 b
39.2 c
44.6 d
0.0 a
-13.0 b
30.7 c
26.8 d
0.0 a
-25.2 b
18.6 c
25.4 d
0.0 a
-31.3 b
7.6 c
24.6 d
0.0 a
-16.8 b
27.0 c
25.8 d
0.0 a
-31.8 b
11.6 c
23.5 d
0.0 a
-29.5 b
13.6 c
19.3 d

NC
NC
0.0 a
-29.0 b
15.3 c
21.9 d
0.0 a
-36.1 b
4.9 c
19.3 d
  0.0 a
-36.0 b
1.4 c
24.2 d
0.0 a
-38.6 b
0.5 c
18.8 d
 
HSEh1PBE 0.0 a
52.1 b
118.0 c
63.0 d
0.0 a
5.0 b
48.6 c
41.5 d
0.0 a
5.0 b
48.6 c
41.5 d
0.0 a
0.4 b
38.4 c
55.4 d
0.0 a
-9.1 b
29.7 c
33.9 d
0.0 a
-21.4 b
17.5 c
32.8 d
0.0 a
-28.3 b
0.0 a
-12.0 b
26.5 c
32.5 d
0.0 a
-27.8 b
10.4 c
29.9 d
0.0 a
-25.6 b
12.8 c
26.7 d

NC
NC
0.0 a
-24.5 b
14.6 c
29.9 d
0.0 a
-32.1 b
4.5 c
25.1 d
  0.0 a
-32.2 b
1.0 c
30.2 d
0.0 a
-34.6 b
0.6 c
24.1 d
 
TPSSh         0.0 a
-2.3 b
36.0 c
28.4 d
  0.0 a
-19.8 b
14.2 c
25.5 d
    0.0 a
-17.7 b
20.3 c
21.5 d
    0.0 a
-23.3 b
12.4 c
21.0 d
       
wB97X-D     0.0 a
0.5 b
45.4 c
38.4 d
  0.0 a
-13.3 b
25.9 c
29.0 d
  0.0 a
-31.1 b
4.2 c
26.0 d
  0.0 a
-30.4 b
8.3 c
26.0 d
  0.0 a
-34.6 b
6.6 c
23.8 d
0.0 a
-14.8 b
4.2 c
26.0 d
0.0 a
-33.5 b
3.7 c
21.7 d
    0.0 a
-35.5 b
0.5 c
21.1 d
 
B97D3   0.0 a
45.9 c
30.3 d
    0.0 a
28.4 c
25.9 d
      0.0 a
10.2 c
23.1 d
            0.0 a
-0.4 c
17.9 d
 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 0.0 a
79.6 b
128.1 c
87.0 d
0.0 a
0.7 b
34.5 c
32.0 d
0.0 a
0.7 b
34.5 c
32.0 d
0.0 a
-13.2 b
15.4 c
42.3 d
0.0 a
-27.8 b
5.6 c
17.4 d
0.0 a
-37.1 b
-3.7 c
16.6 d

NC
NC
NC
0.0 a
-28.4 b
6.5 c
16.7 d
0.0 a
-45.7 b
-11.9 c
14.5 d
0.0 a
-46.1 b
-12.1 c
7.1 d

NC
NC
0.0 a
-41.2 b
-6.6 c
15.3 d
0.0 a
-54.6 b
-22.8 c
2.9 d
0.0 a
-59.5 b
0.0 a
-53.7 b
-25.7 c
8.8 d
0.0 a
-58.3 b
0.5 d
0.0 a
-61.7 b
MP2=FULL 0.0 a
79.7 b
128.3 c
87.3 d
0.0 a
0.6 b
34.4 c
31.9 d
0.0 a
0.6 b
34.4 c
31.9 d
0.0 a
-13.3 b
15.3 c
42.1 d
0.0 a
-28.0 b
5.5 c
17.0 d
0.0 a
-37.2 b
-3.5 c
16.3 d
0.0 a
-46.9 b
-17.3 c
10.1 d
0.0 a
-28.7 b
6.3 c
16.9 d
0.0 a
-46.0 b
-11.9 c
14.7 d
0.0 a
-44.4 b
-9.7 c
10.3 d

NC
NC
0.0 a
-41.2 b
-6.5 c
15.2 d
0.0 a
-54.3 b
-22.4 c
3.0 d
0.0 a
-60.1 b
0.0 a
-53.6 b
-25.4 c
8.4 d
0.0 a
-57.8 b
-27.8 c
1.7 d
0.0 a
-61.9 b
ROMP2 0.0 a
80.0 b
130.6 c
87.4 d
0.0 a
0.1 b
40.0 c
31.7 d
0.0 a
0.1 b
40.0 c
31.7 d
0.0 a
-13.9 b
18.6 c
41.8 d
0.0 a
-28.7 b
8.5 c
16.8 d
0.0 a
-38.0 b
-0.9 c
15.9 d
0.0 a
-48.1 b
-16.2 c
9.4 d
0.0 a
-29.2 b
9.4 c
16.0 d
0.0 a
-46.7 b
-9.5 c
13.5 d

NC
NC
NC

NC
NC
0.0 a
-42.1 b
-3.1 c
14.4 d
0.0 a
-55.4 b
-19.6 c
1.7 d
  0.0 a
-54.7 b
-23.6 c
7.6 d
   
MP3         0.0 a
-8.9 b
21.3 c
38.3 d
                       
MP3=FULL         0.0 a
-9.0 b
21.3 c
38.0 d
  0.0 a
-24.6 b
2.4 c
32.2 d
                   
MP4   0.0 a
9.6 b
47.4 c
37.3 d
    0.0 a
-10.6 b
25.8 c
31.3 d
      0.0 a
-29.9 b
6.5 c
25.3 d
      0.0 a
-37.9 b
-2.9 c
       
Configuration interaction CID   0.0 a
18.4 b
47.2 c
50.8 d
0.0 a
18.4 b
47.2 c
50.8 d
0.0 a
6.5 b
31.3 c
62.6 d
0.0 a
-4.2 b
24.3 c
40.1 d
    0.0 a
-5.8 b
23.1 c
37.5 d
                 
CISD   0.0 a
17.5 b
47.6 c
48.6 d
0.0 a
17.5 b
47.6 c
48.6 d
0.0 a
6.5 b
32.5 c
61.3 d
0.0 a
-3.3 b
26.2 c
40.1 d
    0.0 a
-5.4 b
24.6 c
37.2 d
                 
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   0.0 a
11.6 b
45.2 c
40.5 d

NC
NC
NC
0.0 a
-1.9 b
27.1 c
50.4 d
0.0 a
-5.9 b
27.1 c
37.5 d
0.0 a
-36.0 b
-3.1 c
14.5 d
0.0 a
-25.8 b
3.1 c
27.4 d
0.0 a
-5.8 b
28.3 c
36.9 d
0.0 a
-43.5 b
-10.6 c
11.8 d
0.0 a
-18.2 b
31.6 d

NC
NC
0.0 a
-19.9 b
13.8 c
31.8 d

NC
NC
 
NC
NC
   
QCISD(T)         0.0 a
-8.2 b
34.0 d
            0.0 a
-31.6 b
19.8 d
         
Coupled Cluster CCD   0.0 a
14.2 b
43.6 c
45.9 d
0.0 a
14.2 b
43.6 c
45.9 d
0.0 a
2.0 b
27.3 c
57.5 d
0.0 a
-9.6 b
19.8 c
36.1 d
0.0 a
-17.8 b
11.5 c
35.0 d
0.0 a
-25.6 b
0.2 c
30.0 d
0.0 a
-10.7 b
19.5 c
34.0 d
0.0 a
-24.6 b
4.7 c
32.8 d
0.0 a
-25.4 b
26.6 d

NC
NC
0.0 a
-21.2 b
8.7 c
32.8 d
0.0 a
-31.5 b
23.9 d
  0.0 a
-30.1 b
29.3 d
   
CCSD         0.0 a
-7.9 b
23.8 c
36.4 d
            0.0 a
-20.7 b
11.8 c
31.8 d
0.0 a
-29.9 b
24.3 d
       
CCSD(T)         0.0 a
-8.1 b
34.4 d
            0.0 a
-22.3 b
29.3 d
0.0 a
-33.4 b
 
NC
NC
NC
   
CCSD(T)=FULL         0.0 a
-8.1 b
28.4 c
34.1 d
         
NC
NC
0.0 a
-22.2 b
16.1 c
29.2 d
0.0 a
-32.9 b
 
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
37.9 b
53.5 c
92.6 d
0.0 a
29.7 b
48.9 c
65.3 d
0.0 a
32.5 b
49.3 c
90.9 d
0.0 a
24.8 b
45.1 c
65.9 d
0.0 a
33.1 b
50.3 c
91.4 d
0.0 a
32.8 b
50.4 c
91.4 d
density functional B3LYP 0.0 a
15.7 b
47.4 c
60.5 d
0.0 a
-4.9 b
30.0 c
29.7 d
0.0 a
9.9 b
42.5 c
57.7 d
0.0 a
-7.3 b
26.6 c
32.3 d
0.0 a
-3.2 b
31.4 c
43.3 d
0.0 a
-3.2 b
31.5 c
43.2 d
Moller Plesset perturbation MP2 0.0 a
-14.1 b
9.7 c
38.6 d
0.0 a
-31.2 b
-2.7 c
11.0 d
0.0 a
-18.4 b
6.7 c
36.5 d
0.0 a
-33.9 b
-3.9 c
13.0 d
0.0 a
-18.2 b
7.9 c
35.8 d
0.0 a
-18.3 b
7.8 c
35.8 d
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.