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

Isomers of C2H5O

17 10 10 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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

NC
NC
NC
 
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC
NC

NC
NC
NC
 
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
 
NC
NC
NC

NC
NC
NC
 
NC
NC
NC

NC
NC
NC
 
density functional LSDA
NC
NC
NC

NC
NC
NC

NC
NC
NC
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
 
BLYP 0.0 a
27.7 b
99.9 c
26.6 d

NC
NC
NC

NC
NC
NC
0.0 a
-0.6 b
41.0 c
39.2 d

NC
NC
NC

NC
NC
NC
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

NC
NC
NC
 
NC
NC
 
NC
NC
NC
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

NC
NC
NC

NC
NC
NC
0.0 a
-0.6 b
40.7 c
52.4 d

NC
NC
NC

NC
NC
NC
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

NC
NC
NC
 
NC
NC
 
NC
NC
NC

NC
NC
NC
  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

NC
NC
NC

NC
NC
NC
0.0 a
1.1 b
39.5 c
47.5 d
0.0 a
-6.9 b
32.1 c
28.8 d

NC
NC
NC
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

NC
NC
NC
 
NC
NC
0.0 a
-33.2 b
2.9 c
19.5 d

NC
NC
NC
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        
NC
NC
NC
                        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

NC
NC
NC

NC
NC
NC
0.0 a
-2.0 b
36.9 c
51.3 d

NC
NC
NC

NC
NC
NC
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

NC
NC
NC
 
NC
NC
 
NC
NC
NC
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

NC
NC
NC

NC
NC
NC
0.0 a
-0.4 b
37.4 c
54.3 d

NC
NC
NC

NC
NC
NC
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

NC
NC
NC
 
NC
NC
 
NC
NC
NC
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
46.6 d

NC
NC
NC
0.0 a
5.9 b
45.3 c
35.1 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

NC
NC
NC

NC
NC
NC
0.0 a
-4.3 b
39.2 c
44.6 d

NC
NC
NC
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
-37.4 b
2.9 c
19.7 d
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
NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
0.4 b
38.4 c
55.4 d

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
 
TPSSh        
NC
NC
NC
 
NC
NC
NC
   
NC
NC
NC
       
NC
NC
NC
       
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
-30.6 b
6.4 c
26.9 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  
NC
NC
   
NC
NC
  0.0 a
6.0 c
23.3 d
  0.0 a
10.2 c
23.1 d
  0.0 a
-36.7 b
0.2 c
17.0 d
      0.0 a
3.9 c
18.5 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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

NC
NC
NC

NC
NC
NC
0.0 a
-13.2 b
15.4 c
42.3 d
0.0 a
-27.8 b
5.6 c
17.4 d

NC
NC
NC

NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-54.6 b
-22.8 c
2.9 d
 
NC
NC
NC

NC
NC
 
MP2=FULL 0.0 a
79.7 b
128.3 c
87.3 d

NC
NC
NC

NC
NC
NC
0.0 a
-13.3 b
15.3 c
42.1 d

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
 
ROMP2 0.0 a
80.0 b
130.6 c
87.4 d

NC
NC
NC

NC
NC
NC
0.0 a
-13.9 b
18.6 c
41.8 d

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC
 
NC
NC
   
MP3        
NC
NC
NC
                           
MP3=FULL        
NC
NC
NC
 
NC
NC
NC
                       
MP4  
NC
NC
   
NC
NC
     
NC
NC
                   
Configuration interaction CID  
NC
NC
NC

NC
NC
NC
0.0 a
6.5 b
31.3 c
62.6 d

NC
NC
NC
    0.0 a
-5.8 b
23.1 c
37.5 d
                     
CISD  
NC
NC
NC

NC
NC
NC
0.0 a
6.5 b
32.5 c
61.3 d

NC
NC
NC
    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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD  
NC
NC
NC

NC
NC
NC
0.0 a
-1.9 b
27.1 c
50.4 d

NC
NC
NC
0.0 a
-36.0 b
-3.1 c
14.5 d

NC
NC
NC

NC
NC
NC
0.0 a
-43.5 b
-10.6 c
11.8 d

NC
NC
 
NC
NC
 
NC
NC
NC

NC
NC
 
NC
NC
   
QCISD(T)        
NC
NC
                0.0 a
-31.6 b
19.8 d
         
Coupled Cluster CCD  
NC
NC
NC

NC
NC
NC
0.0 a
2.0 b
27.3 c
57.5 d

NC
NC
NC

NC
NC
NC

NC
NC
NC
0.0 a
-10.7 b
19.5 c
34.0 d

NC
NC
NC

NC
NC
 
NC
NC
 
NC
NC
NC

NC
NC
 
NC
NC
   
CCSD        
NC
NC
NC
               
NC
NC
NC
0.0 a
-29.9 b
24.3 d
       
CCSD(T)        
NC
NC
               
NC
NC
   
NC
NC
   
CCSD(T)=FULL        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF        
-77179.4 b
-77163.7 c
-77124.7 d

-77339.4 b
-77320.2 c
-77303.8 d
0.0 a
32.5 b
49.3 c
90.9 d

-77362.8 b
-77342.6 c
-77321.7 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        
-79063.5 b
-79031.9 c
-79018.7 d

-79170.9 b
-79136.3 d

-79087.3 b
-79054.7 c
-79039.6 d

-79201.4 b
-79167.6 c
-79161.9 d

NC
NC
NC

NC
NC
NC
Moller Plesset perturbation MP2        
-77843.8 b
-77820.0 c
-77791.2 d

-78389.6 b
-78361.1 c
-78347.4 d

-77943.4 b
-77918.3 c
-77888.6 d

-78489.6 b
-78459.5 c
-78442.7 d

NC
NC
NC

NC
NC
NC
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.