National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C4H9

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C(CH3)3 1605738 Tert-butyl radical 0.0 sketch of Tert-butyl radical
b CH3CHCH2CH3 2348552 2-Butyl radical 15.9 sketch of 2-Butyl radical
c CH2CH(CH3)2 4630459 Isobutyl radical 21.2 sketch of Isobutyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
13.2 b
44.4 c
PM6 0.0 a
30.7 b
54.9 c
composite G1 0.0 a
16.4 b
G2MP2 0.0 a
16.1 b
G2 0.0 a
16.4 b
G3 0.0 a
15.5 b
16.9 c
G3B3 0.0 a
15.8 b
18.4 c
G4 0.0 a
16.8 b
20.1 c
CBS-Q 0.0 a
15.2 b
17.6 c
molecular mechanics DREIDING
351.9 c
MM3 0.0 a
6.5 b
-0.0 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) 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
hartree fock HF   0.0 a
10.8 b
13.3 c
0.0 a
10.8 b
13.3 c
0.0 a
11.9 b
20.7 c
  0.0 a
11.3 b
19.4 c
0.0 a 0.0 a
10.9 b
18.4 c
 
  b
  c
  0.0 a
11.1 b
18.9 c
0.0 a
10.5 b
17.7 c
0.0 a
10.2 b
16.6 c
0.0 a
10.5 b
17.7 c
ROHF   0.0 a
341.1 b
342.9 c
    0.0 a
341.0 b
349.0 c
0.0 a
339.2 b
347.0 c
0.0 a
338.0 b
344.4 c
0.0 a
338.7 b
345.9 c
      0.0 a
336.3 b
343.8 c
0.0 a
335.3 b
342.3 c
  0.0 a
335.3 b
342.3 c
density functional LSDA 0.0 a
25.7 b
45.4 c
0.0 a
23.6 b
35.0 c
0.0 a
23.6 b
35.0 c
0.0 a
24.9 b
41.3 c
0.0 a
25.3 b
41.5 c
0.0 a
25.0 b
41.2 c
0.0 a
23.2 b
37.9 c
0.0 a
23.8 b
39.0 c
0.0 a
24.0 b
38.8 c
0.0 a
25.3 b
41.0 c
  0.0 a
24.1 b
40.1 c
0.0 a
23.4 b
39.1 c
0.0 a
22.7 b
37.1 c
0.0 a
23.4 b
39.1 c
BLYP   0.0 a
17.0 b
29.1 c
0.0 a
17.0 b
29.1 c
0.0 a
18.8 b
35.0 c
  0.0 a
18.5 b
34.6 c
0.0 a
17.0 b
31.7 c
0.0 a
17.4 b
33.3 c
      0.0 a
17.4 b
33.1 c
0.0 a
17.0 b
32.8 c
  0.0 a
17.0 b
32.8 c
B1B95 0.0 a
21.0 b
40.0 c
0.0 a
17.4 b
25.8 c
0.0 a
17.4 b
25.8 c
0.0 a
18.5 b
33.3 c
0.0 a
18.6 b
33.3 c
0.0 a
18.6 b
33.4 c
0.0 a
17.3 b
30.7 c
0.0 a
17.9 b
31.9 c
0.0 a
17.8 b
31.4 c
0.0 a
18.8 b
33.3 c
  0.0 a
18.0 b
33.0 c
0.0 a
17.2 b
30.9 c
0.0 a
16.8 b
29.8 c
0.0 a
17.2 b
30.9 c
B3LYP   0.0 a
16.1 b
26.0 c
0.0 a
16.1 b
26.0 c
0.0 a
17.7 b
32.4 c
0.0 a
17.8 b
32.3 c
0.0 a
17.4 b
31.9 c
0.0 a
16.1 b
29.1 c
0.0 a
16.5 b
30.5 c
  0.0 a
17.7 b
31.5 c
 
NC
0.0 a
16.1 b
30.1 c
0.0 a
15.5 b
27.9 c
0.0 a
16.1 b
30.1 c
B3PW91 0.0 a
20.1 b
38.5 c
0.0 a
16.2 b
25.3 c
0.0 a
16.2 b
25.3 c
0.0 a
17.7 b
32.6 c
0.0 a
17.8 b
32.4 c
0.0 a
17.6 b
32.2 c
0.0 a
16.3 b
29.6 c
0.0 a 0.0 a
16.8 b
30.3 c

  b
  c
  0.0 a
17.0 b
31.4 c
0.0 a 0.0 a
15.9 b
29.0 c
0.0 a
mPW1PW91   0.0 a
16.2 b
23.9 c
    0.0 a
31.3 c
0.0 a
17.5 b
31.1 c
0.0 a
16.3 b
28.4 c
0.0 a
16.7 b
29.6 c
      0.0 a
17.0 b
30.5 c
0.0 a
16.5 b
29.8 c
  0.0 a
16.5 b
29.8 c
PBEPBE                             0.0 a
18.7 b
34.0 c
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
16.6 b
27.3 c
0.0 a
15.6 b
15.0 c
0.0 a
15.6 b
15.0 c
0.0 a
17.5 b
21.6 c
  0.0 a
16.6 b
20.2 c
0.0 a   0.0 a
16.2 b
17.6 c
0.0 a
16.8 b
19.2 c
    0.0 a 0.0 a
15.6 b
15.5 c
0.0 a
MP2=FULL   0.0 a
15.7 b
15.0 c
    0.0 a
17.5 b
21.4 c
0.0 a
16.8 b
20.3 c
0.0 a
16.7 b
17.9 c
0.0 a
17.2 b
19.2 c
0.0 a
16.4 b
17.8 c
    0.0 a
16.0 b
18.6 c
     
MP4        
NC
                   
Configuration interaction CID         0.0 a
14.8 b
21.2 c
                   
CISD         0.0 a
15.0 b
21.6 c
                   
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.0 a
15.0 b
16.1 c
    0.0 a
16.3 b
23.1 c
    0.0 a
15.8 b
20.9 c
             
Coupled Cluster CCD         0.0 a
21.8 c
                   
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
9.5 b
14.6 c
0.0 a
9.6 b
13.3 c
0.0 a
11.3 b
18.6 c
0.0 a
10.9 b
17.0 c
0.0 a
10.7 b
17.7 c
0.0 a
10.8 b
17.8 c
density functional B1B95 0.0 a
13.5 b
24.8 c
0.0 a
14.4 b
25.0 c
       
B3LYP 0.0 a
12.9 b
23.3 c
0.0 a
13.6 b
22.7 c
0.0 a
15.5 b
27.8 c
0.0 a
15.6 b
26.9 c
0.0 a
15.5 b
27.6 c
0.0 a
15.4 b
27.6 c
Moller Plesset perturbation MP2 0.0 a
14.5 b
13.2 c
0.0 a
15.0 b
13.6 c
0.0 a
16.6 b
16.1 c
0.0 a
17.5 b
16.6 c
0.0 a
14.8 b
13.8 c
0.0 a
14.9 b
13.9 c

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 0.0 a
16.1 b
16.8 c
0.0 a
15.2 b
17.5 c
0.0 a
14.7 b
20.8 c
0.0 a
13.4 b
21.9 c
0.0 a
14.7 b
20.8 c
MP2FC// B3LYP/6-31G* 0.0 a
16.1 b
17.4 c
0.0 a
15.2 b
18.2 c
0.0 a
14.9 b
17.2 c
0.0 a
14.7 b
14.5 c
0.0 a
14.9 b
17.2 c
MP2FC// MP2FC/6-31G* 0.0 a
17.2 c
0.0 a
17.7 c
0.0 a
16.9 c
0.0 a
15.2 b
14.6 c
0.0 a
16.9 c
MP4// HF/6-31G* 0.0 a
16.0 b
18.2 c
0.0 a
14.3 b
19.0 c
0.0 a
14.6 b
17.7 c
  0.0 a
14.6 b
17.7 c
MP4// B3LYP/6-31G*   0.0 a
15.2 b
19.5 c
0.0 a
14.7 b
18.5 c
  0.0 a
14.7 b
18.5 c
MP4// MP2/6-31G* 0.0 a
18.7 c
  0.0 a
18.0 c
  0.0 a
18.0 c
Coupled Cluster CCSD// HF/6-31G*   0.0 a
14.3 b
19.0 c
     
CCSD(T)// HF/6-31G*   0.0 a
15.0 b
19.2 c
     
CCSD// B3LYP/6-31G* 0.0 a
19.0 c
0.0 a
14.3 b
19.7 c
     
CCSD(T)// B3LYP/6-31G* 0.0 a
19.1 c
0.0 a
15.1 b
19.9 c
     
CCSD(T)//B3LYP/6-31G(2df,p)     0.0 a   0.0 a
CCSD// MP2FC/6-31G* 0.0 a
18.6 c
    0.0 a
13.9 b
16.0 c
 
CCSD(T)// MP2FC/6-31G* 0.0 a
18.8 c
    0.0 a
14.6 b
16.0 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.