National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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VCost comparisons
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XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

Isomers of C5H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H10 287923 Cyclopentane 0.0 sketch of Cyclopentane
b C5H10 513359 2-Butene, 2-methyl- 36.3 sketch of 2-Butene, 2-methyl-
c C5H10 563462 1-Butene, 2-methyl- 42.2 sketch of 1-Butene, 2-methyl-
d C5H10 646048 2-Pentene, (E)- 46.0 sketch of 2-Pentene, (E)-
e C5H10 627203 2-Pentene, (Z)- 50.8 sketch of 2-Pentene, (Z)-
f CH2CHCH2CH2CH3 109671 1-pentene 54.8 sketch of 1-pentene
g C5H10 1630940 Cyclopropane, 1,1-dimethyl- 68.9 sketch of Cyclopropane, 1,1-dimethyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
78.8 b
91.9 c
82.8 d
83.0 e
437.5 f
144.2 g
PM6 0.0 a
17.7 b
34.7 c
42.5 d
41.7 e
389.4 f
56.7 g
MNDOd 0.0 a
87.3 b
100.2 c
90.8 d
89.5 e
131.6 g
composite G1
NC
NC
NC
G2MP2
NC
NC
NC
G2
NC
NC
NC
G3 0.0 a
21.0 b
28.4 c
34.0 d
38.5 e
428.4 f
56.0 g
G3B3 0.0 a
21.4 b
29.0 c
33.8 d
38.7 e
404.3 f
55.9 g
G3MP2 0.0 a
19.5 b
26.9 c
32.3 d
36.6 e
426.5 f
56.6 g
G4 0.0 a
22.9 b
30.7 c
36.4 d
41.0 e
45.6 f
56.3 g
CBS-Q 0.0 a
19.2 b
31.0 c
33.5 d
38.3 e
428.3 f
55.7 g
molecular mechanics DREIDING
427.2 e
MM3 0.0 a
36.9 b
42.0 c
50.3 d
51.7 e
72.6 g

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 aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
159.0 b
168.3 c
169.7 d
172.8 e
151.0 g
0.0 a
51.0 b
53.9 c
57.9 d
60.7 e
105.4 g
0.0 a
51.0 b
53.9 c
57.9 d
60.7 e
105.4 g
0.0 a
26.7 b
33.7 c
35.3 d
38.8 e
82.7 g
  0.0 a
36.3 b
42.4 c
43.2 d
47.2 e
71.3 g
0.0 a 0.0 a
34.2 b
39.0 c
39.9 d
43.9 e
73.7 g
0.0 a
30.3 b
34.8 c
36.2 d
40.2 e
69.1 g
0.0 a
33.0 b
39.2 c
40.3 d
44.7 e
69.5 g
0.0 a
25.6 b
29.9 c
31.9 d
35.8 e
37.5 f
65.7 g
0.0 a
30.9 b
36.6 c
37.0 d
41.6 e
70.2 g
0.0 a
25.9 b
30.6 c
32.0 d
36.0 e
66.7 g
0.0 a
33.6 b
37.3 c
38.9 d
43.4 e
44.2 f
72.5 g
0.0 a
24.9 b
29.5 c
31.0 d
35.0 e
66.5 g
0.0 a
25.9 b
30.6 c
32.0 d
36.0 e
38.1 f
66.7 g
density functional LSDA 0.0 a
144.3 b
160.7 c
161.7 d
164.0 e
138.3 g
0.0 a
76.9 b
89.4 c
91.8 d
96.8 e
109.2 g
0.0 a
76.9 b
89.4 c
91.8 d
96.8 e
109.2 g
0.0 a
50.6 b
67.1 c
67.9 d
73.9 e
83.4 g
0.0 a
58.9 b
75.2 c
76.2 d
82.3 e
73.8 g

NC
NC
NC
NC
NC
0.0 a
55.0 b
69.5 c
70.9 d
76.5 e
69.1 g
0.0 a
59.3 b
73.2 c
73.7 d
79.9 e
75.6 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
  0.0 a
59.5 b
75.2 c
75.2 d
81.4 e
75.3 g
0.0 a
50.5 b
65.4 c
66.3 d
72.4 e
67.7 g
0.0 a
59.2 b
72.9 c
74.8 d
81.5 e
91.6 f
71.9 g
  0.0 a
50.5 b
65.4 c
66.3 d
72.4 e
83.6 f
67.7 g
BLYP 0.0 a
102.8 b
114.8 c
115.9 d
117.3 e
126.8 g
0.0 a
34.9 b
43.4 c
45.1 d
47.5 e
97.7 g
0.0 a
34.9 b
43.4 c
45.1 d
47.5 e
97.7 g
0.0 a
7.5 b
19.5 c
19.9 d
23.4 e
71.3 g
  0.0 a
14.3 b
26.3 c
26.2 d
30.0 e
62.5 g
0.0 a
9.9 b
20.0 c
20.5 d
23.7 e
58.2 g
0.0 a
12.9 b
23.4 c
22.8 d
26.3 e
64.2 g
0.0 a
9.7 b
20.0 c
19.8 d
23.1 e
60.0 g
0.0 a
12.0 b
23.8 c
24.6 d
28.4 e
59.3 g
  0.0 a
16.4 b
27.3 c
26.3 d
30.4 e
64.9 g

  b
  g
0.0 a
16.6 b
25.7 c
26.3 d
30.4 e
62.0 g
 
  b
  f
  g
B1B95 0.0 a
130.0 b
142.9 c
143.2 d
145.6 e
128.3 g
0.0 a
63.7 b
71.5 c
73.8 d
77.7 e
100.7 g
0.0 a
63.7 b
71.5 c
73.8 d
77.7 e
100.7 g
0.0 a
35.8 b
48.1 c
48.5 d
52.6 e
74.5 g
0.0 a
45.0 b
57.0 c
57.3 d
61.7 e
64.6 g
0.0 a
41.7 b
54.0 c
53.8 d
58.4 e
62.2 g
0.0 a
38.7 b
49.2 c
49.8 d
53.8 e
59.1 g

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
40.3 b
52.5 c
53.0 d
57.8 e
60.2 g
  0.0 a
41.5 b
53.3 c
52.4 d
57.2 e
63.6 g
0.0 a
37.6 b
48.4 c
48.5 d
53.2 e
59.8 g

  b
  c
  d
  e
  g
  0.0 a
37.6 b
48.4 c
48.5 d
53.2 e
59.8 g
B3LYP 0.0 a
121.4 b
133.4 c
134.5 d
136.5 e
134.4 g
0.0 a
46.8 b
54.5 c
56.7 d
59.6 e
102.0 g
0.0 a
46.8 b
54.5 c
56.7 d
59.6 e
102.0 g
0.0 a
20.2 b
31.7 c
32.3 d
36.1 e
76.5 g
0.0 a
27.9 b
39.3 c
39.8 d
43.8 e
67.5 g
0.0 a
29.7 b
41.0 c
41.2 d
45.3 e
69.0 g
0.0 a
23.4 b
32.8 c
33.6 d
37.2 e
63.1 g
0.0 a
25.5 b
35.3 c
35.1 d
39.0 e
68.3 g
0.0 a
22.0 b
31.6 c
31.9 d
35.7 e
64.0 g

  b
  c
  d
  e
  g
0.0 a
17.1 b
26.6 c
27.5 d
31.2 e
59.5 g
0.0 a
30.3 b
40.7 c
40.2 d
44.6 e
70.8 g
0.0 a
17.4 b
27.3 c
27.6 d
31.4 e
60.8 g

NC
NC
NC
NC
NC
NC
  0.0 a
17.4 b
27.3 c
27.6 d
31.4 e
38.0 f
60.8 g
B3LYPultrafine         0.0 a
27.9 b
39.2 c
39.8 d
43.7 e
67.5 g
                     
B3PW91 0.0 a
132.1 b
144.9 c
145.4 d
147.6 e
135.2 g
0.0 a
64.1 b
72.1 c
74.1 d
77.4 e
105.6 g
0.0 a
64.1 b
72.1 c
74.2 d
77.4 e
105.7 g
0.0 a
36.1 b
48.4 c
48.4 d
52.3 e
79.4 g

NC
NC
NC
NC
NC
0.0 a
42.7 b
55.0 c
54.5 d
58.8 e
68.3 g
0.0 a
40.0 b
50.5 c
50.7 d
54.4 e
65.6 g
0.0 a
42.1 b
52.8 c
52.2 d
56.4 e
70.6 g
0.0 a
37.9 b
48.6 c
48.5 d
52.5 e
65.9 g
0.0 a
40.3 b
52.6 c
52.7 d
57.1 e
66.2 g
  0.0 a
44.7 b
56.5 c
55.3 d
59.8 e
72.0 g

NC
NC
NC
NC
NC
0.0 a
43.1 b
53.3 c
53.4 d
58.2 e
68.5 g
 
NC
NC
NC
NC
NC
NC
mPW1PW91 0.0 a
139.1 b
151.8 c
152.6 d
155.0 e
165.1 f
138.1 g
0.0 a
70.1 b
77.7 c
80.3 d
83.7 e

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
0.0 a
49.7 b
61.6 c
61.8 d
66.0 e

  b
  c
  d
  e
0.0 a
45.2 b
55.3 c
56.0 d
59.8 e
67.1 g
0.0 a
50.1 b
60.5 c
60.3 d
64.7 e
74.9 g
0.0 a
43.2 b
53.7 c
54.0 d
58.2 e
67.6 g
0.0 a
45.8 b
57.7 c
58.2 d
62.8 e
68.1 g
  0.0 a
49.9 b
61.4 c
60.7 d
65.3 e
73.8 g
0.0 a
44.2 b
50.7 c
50.7 d
55.0 e
65.6 g
0.0 a
48.1 b
58.0 c
58.5 d
63.4 e
70.3 g
  0.0 a
44.2 b
50.7 c
50.7 d
55.0 e
62.6 f
65.6 g
PBEPBE 0.0 a
120.8 b
134.4 c
135.2 d
137.1 e
129.1 g

NC
NC
NC
NC
NC
0.0 a
60.4 b
69.6 c
71.7 d
74.9 e
103.3 g
0.0 a
30.4 b
43.9 c
44.1 d
48.1 e
75.5 g
0.0 a
37.8 b
51.3 c
51.4 d
55.6 e
65.8 g
0.0 a
36.8 b
50.4 c
50.1 d
54.4 e
64.8 g
0.0 a
33.8 b
45.4 c
45.8 d
49.6 e
61.2 g
0.0 a
37.1 b
49.0 c
48.5 d
52.7 e
67.2 g
0.0 a
33.1 b
45.1 c
45.1 d
49.1 e
62.7 g

NC
NC
NC
NC
NC
0.0 a
29.2 b
41.0 c
41.6 d
45.5 e
58.5 g
0.0 a
37.9 b
50.8 c
49.7 d
54.3 e
66.7 g

NC
NC
NC
NC
NC
0.0 a
38.3 b
49.5 c
49.9 d
64.5 g
 
NC
NC
NC
NC
NC
NC
PBEPBEultrafine         0.0 a
51.4 d
55.6 e
                     
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 aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
110.5 b
119.9 c
123.3 d
125.4 e
138.6 g
0.0 a
43.7 b
47.5 c
55.6 d
58.4 e
97.5 g
0.0 a
43.7 b
47.5 c
55.6 d
58.4 e
97.5 g
0.0 a
20.3 b
27.8 c
34.4 d
38.4 e
72.4 g
  0.0 a
47.8 b
54.8 c
60.0 d
64.1 e
65.3 g
0.0 a   0.0 a
48.9 b
54.1 c
60.3 d
64.0 e
65.8 g
0.0 a
50.6 b
58.0 c
64.2 d
68.2 e
66.6 g
  0.0 a
47.7 b
54.2 c
59.2 d
63.3 e
69.1 g
 
NC
NC
 
NC
MP2=FULL  
NC
NC

NC

NC
NC
0.0 a
47.3 b
54.9 c
60.2 d
64.3 e
64.7 g
0.0 a
48.2 b
55.2 c
60.7 d
64.8 e
64.9 g
0.0 a
42.2 b
46.8 c
54.4 d
57.4 e
58.9 g
0.0 a
51.2 b
62.5 d
66.4 e
67.2 g
0.0 a
49.7 b
54.9 c
61.2 d
65.0 e
65.2 g
   
NC
NC
     
NC
MP3         0.0 a
44.9 b
52.2 c
55.0 d
59.8 e
69.0 g
                     
Configuration interaction CID  
NC
    0.0 a
48.3 b
55.4 c
57.9 d
62.3 e
70.8 g
                     
CISD  
NC
    0.0 a
47.6 b
54.7 c
57.3 d
61.6 e
70.9 g
                     
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 aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.0 a
39.9 b
42.9 c
49.6 d
52.7 e
100.5 g

NC

NC

  b
  g

  b
  c
  g

NC

NC

NC
   
NC
       
Coupled Cluster CCD  
NC

NC

NC
0.0 a
43.7 b
50.5 c
53.5 d
 
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ 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
43.0 b
47.3 c
48.9 d
53.2 e
90.7 g
0.0 a
56.3 b
59.5 c
60.4 d
65.2 e
82.9 g
0.0 a
34.6 b
39.6 c
42.5 d
45.7 e
87.6 g
0.0 a
40.3 b
44.0 c
46.4 d
49.7 e
78.0 g
0.0 a
30.0 b
34.9 c
38.5 d
41.2 e
88.4 g
0.0 a
30.5 b
35.4 c
39.1 d
41.8 e
88.5 g
density functional B1B95 0.0 a
56.4 b
67.1 c
66.6 d
71.6 e
79.3 f
80.8 g
0.0 a
66.6 b
76.5 c
76.1 d
81.6 e
88.5 f
72.6 g
       
B3LYP 0.0 a
37.7 b
45.7 c
46.9 d
51.1 e
83.8 g
0.0 a
48.5 b
56.0 c
57.2 d
61.8 e
78.6 g
0.0 a
27.8 b
36.5 c
38.6 d
41.9 e
81.1 g
0.0 a
34.7 b
42.7 c
44.8 d
48.2 e
75.2 g
0.0 a
23.7 b
32.8 c
36.6 d
39.3 e
79.5 g
0.0 a
26.1 b
35.1 c
39.0 d
41.7 e
81.8 g
Moller Plesset perturbation MP2 0.0 a
35.5 b
39.6 c
47.7 d
53.1 e
76.6 g
0.0 a
63.4 b
68.1 c
74.2 d
79.8 e
71.6 g
0.0 a
28.4 b
31.4 c
41.5 d
45.8 e
0.0 a
52.6 b
55.7 c
64.9 d
68.3 e
67.3 g
0.0 a
24.8 b
27.7 c
38.1 d
40.5 e
74.2 g
0.0 a
24.8 b
27.6 c
38.3 d
40.6 e
74.1 g

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*
NC
0.0 a
50.0 b
56.3 c
61.3 d
65.8 e
69.4 g
0.0 a
43.8 b
50.4 c
131.3 d
161.1 e
63.6 g
  0.0 a
43.8 b
50.4 c
131.3 d
161.1 e
63.6 g
MP2FC// B3LYP/6-31G*   0.0 a
48.4 b
54.9 c
59.3 d
63.9 e
68.9 g
     
MP2FC// MP2FC/6-31G*       0.0 a
45.8 b
49.5 c
57.2 d
61.6 e
67.7 g
 
MP4// HF/6-31G*   0.0 a
45.0 b
50.7 c
54.1 d
58.9 e
73.3 g
     
Coupled Cluster CCSD// HF/6-31G*   0.0 a
44.0 b
49.6 c
52.8 d
57.6 e
73.2 g

NC
 
NC
CCSD(T)// HF/6-31G*   0.0 a
42.3 b
48.0 c
51.9 d
56.7 e
72.8 g

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 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.