return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 C2H3O

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3CO 3170692 Acetyl radical 0.0 sketch of Acetyl radical
b CH2CHO 4400015 Vinyloxy radical   sketch of Vinyloxy radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G2 0.0 a
25.6 b
CBS-Q 0.0 a
24.7 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   0.0 a
-36.7 b
0.0 a
-36.7 b
0.0 a
-46.3 b
0.0 a
-10.2 b
0.0 a
-10.7 b
0.0 a
-9.7 b
          0.0 a
-4.8 b
0.0 a
-7.9 b
0.0 a
19.3 b
   
ROHF   0.0 a
15.3 b
0.0 a
15.3 b
0.0 a
1.7 b
0.0 a
13.9 b
0.0 a
13.3 b
0.0 a
27.3 b
0.0 a
16.4 b
          0.0 a
15.1 b
0.0 a
15.0 b
   
density functional LSDA   0.0 a
28.1 b
0.0 a
28.1 b
0.0 a
14.9 b
0.0 a
28.6 b
0.0 a
28.6 b
0.0 a
29.8 b
0.0 a
34.4 b
0.0 a
33.4 b
0.0 a
31.6 b
      0.0 a
31.7 b
0.0 a
32.2 b
0.0 a
30.1 b
 
BLYP         0.0 a
22.0 b
      0.0 a
27.1 b
               
B1B95 0.0 a
53.6 b
0.0 a
23.1 b
0.0 a
23.1 b
0.0 a
9.8 b
0.0 a
19.4 b
0.0 a
37.3 b
0.0 a
26.3 b
0.0 a
41.8 b
0.0 a
29.8 b
0.0 a
29.1 b
      0.0 a
29.0 b
0.0 a
20.9 b
0.0 a
19.8 b
 
B3LYP 0.0 a
48.4 b
0.0 a
18.5 b
0.0 a
18.5 b
0.0 a
4.5 b
0.0 a
20.0 b
0.0 a
19.8 b
0.0 a
19.9 b
0.0 a
25.1 b
0.0 a
24.2 b
0.0 a
22.9 b
  0.0 a
21.2 b
0.0 a
22.6 b
0.0 a
22.8 b
0.0 a
22.5 b
0.0 a
20.7 b
0.0 a
22.2 b
B3LYPultrafine         0.0 a
20.0 b
                      0.0 a
22.1 b
B3PW91 0.0 a
46.9 b
0.0 a
18.9 b
0.0 a
18.9 b
0.0 a
5.2 b
0.0 a
20.7 b
0.0 a
20.6 b
0.0 a
20.7 b
0.0 a
24.9 b
0.0 a
24.1 b
0.0 a
23.3 b
      0.0 a
23.1 b
0.0 a
23.0 b
   
mPW1PW91 0.0 a
43.0 b
0.0 a
13.7 b
0.0 a
17.0 b
0.0 a
3.4 b
0.0 a
16.6 b
0.0 a
16.4 b
0.0 a
16.8 b
0.0 a
20.7 b
0.0 a
23.0 b
0.0 a
22.3 b
      0.0 a
18.8 b
0.0 a
19.1 b
0.0 a
20.5 b
 
M06-2X     0.0 a
22.5 b
                           
PBEPBE   0.0 a
24.3 b
    0.0 a
23.9 b
0.0 a
23.8 b
0.0 a
24.7 b
0.0 a
28.9 b
0.0 a
28.1 b
0.0 a
26.4 b
    0.0 a
26.6 b
0.0 a
26.6 b
0.0 a
26.6 b
   
PBE1PBE         0.0 a
20.5 b
                       
TPSSh         0.0 a
19.8 b
  0.0 a
19.3 b
    0.0 a
22.2 b
        0.0 a
21.2 b
   
wB97X-D     0.0 a
21.6 b
          0.0 a
27.2 b
              0.0 a
26.0 b
B97D3   0.0 a
20.0 b
    0.0 a
19.5 b
  0.0 a
19.5 b
  0.0 a
23.9 b
  0.0 a
21.7 b
      0.0 a
21.4 b
  0.0 a
21.0 b
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2         0.0 a
62.5 b
    0.0 a
66.2 b
        0.0 a
61.8 b
       
MP3         0.0 a
35.7 b
                       
MP3=FULL         0.0 a
35.5 b
  0.0 a
33.9 b
                   
MP4                             0.0 a
-6130.7 b
   
B2PLYP                             0.0 a
31.1 b
   
Configuration interaction CID   0.0 a
24.8 b
0.0 a
24.8 b
0.0 a
12.4 b
0.0 a
27.9 b
    0.0 a
31.8 b
                 
CISD   0.0 a
18.2 b
0.0 a
18.2 b
0.0 a
5.1 b
0.0 a
24.3 b
    0.0 a
29.2 b
                 
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
21.1 b
0.0 a
21.1 b
0.0 a
8.4 b
0.0 a
24.3 b
0.0 a
23.7 b
0.0 a
23.2 b
0.0 a
30.2 b
          0.0 a
28.0 b
     
QCISD(T)         0.0 a
25.4 b
                0.0 a
30.6 b
     
Coupled Cluster CCD   0.0 a
35.8 b
0.0 a
35.8 b
0.0 a
23.5 b
0.0 a
37.0 b
0.0 a
36.4 b
0.0 a
35.5 b
0.0 a
41.0 b
          0.0 a
39.8 b
     
CCSD         0.0 a
21.0 b
                0.0 a
25.5 b
     
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 aug-cc-pVDZ aug-cc-pVTZ

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         0.0 a
-43.5 b
0.0 a
-7.1 b
0.0 a
-45.0 b
0.0 a
9.5 b
   
density functional B3LYP         0.0 a
7.6 b
0.0 a
22.0 b
0.0 a
3.1 b
0.0 a
19.4 b
0.0 a
4.7 b
0.0 a
4.8 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.