Isomerization sets
Comparison of sets of isomerization reactions
These sets of molecules are from the paper
"Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules"
by Julian Tirado-Rives and William L. Jorgenson, J. Chem. Theory Comput. 2008 , 4, 297-306
Energies in kJ mol-1
differences
original data displayed. press to display differences
differences displayed. press to display original data
original data
hydrocarbons
Reaction enthalpies in kJ mol-1
reactant
product
Exp. (298.15K)
HF/6-31G*
HF/6-31+G**
HF/cc-pVTZ
B3LYP/6-31G*
B3LYP/6-31+G**
B3LYP/cc-pVTZ
MP2FC/6-31G*
MP2FC/6-31+G**
MP2FC/cc-pVTZ
reactant
product
5.50
8.45
5.79
8.17
-11.56
-11.59
-7.83
20.16
15.73
19.66
CH3 CCH
CH2 CCH2
91.60
108.35
111.09
113.63
89.87
93.78
99.75
95.99
94.87
100.07
CH3 CCH
C3 H4
33.60
33.10
37.80
40.51
32.44
35.41
37.35
18.30
20.08
20.92
CH2 CHCH3
C3 H6
47.50
52.59
62.60
65.09
49.57
57.85
63.75
32.74
42.06
38.81
CH2 CHCHCH2
C4 H6
5.30
0.68
1.87
1.83
1.00
1.32
1.16
3.72
4.93
5.51
CH2 C(CH3 )CH3
CH3 CHCHCH3
12.00
11.35
9.14
9.98
15.33
13.14
13.46
12.42
9.51
10.66
CH3 CHCHCH3
CH2 CHCH2 CH3
4.70
6.70
6.41
6.60
5.61
5.50
5.32
6.43
6.07
4.64
CH3 CHCHCH3
CH3 CHCHCH3
29.86
28.15
24.61
26.18
38.01
34.45
34.63
30.58
25.99
28.96
C5 H8
C5 H8
97.30
97.48
90.47
89.95
92.84
85.89
83.13
98.47
90.35
C5 H8
C5 H8
21.10
1.89
2.81
0.91
3.43
4.53
3.17
19.42
20.85
19.95
C5 H12
C5 H12
190.00
230.12
232.81
233.02
234.63
234.30
239.26
197.62
C6 H5 CH3
C7 H8
150.70
160.81
158.96
156.87
169.92
165.88
164.24
174.28
169.42
175.30
C6 H5 CHCH2
C8 H8
Mean Absolute Errors
8.66 (12)
10.71 (12)
11.42 (12)
10.39 (12)
10.78 (12)
12.28 (12)
7.30 (12)
6.04 (11)
7.23 (10)
nitrogen-containing molecules
Reaction enthalpies in kJ mol-1
reactant
product
Exp. (298.15K)
HF/6-31G*
HF/6-31+G**
HF/cc-pVTZ
B3LYP/6-31G*
B3LYP/6-31+G**
B3LYP/cc-pVTZ
MP2FC/6-31G*
MP2FC/6-31+G**
MP2FC/cc-pVTZ
reactant
product
99.10
87.09
80.44
84.07
100.70
93.59
99.28
119.07
109.72
113.43
CH3 CN
CH3 NC
82.00
60.21
55.20
55.47
60.23
53.77
52.73
48.89
44.04
36.29
CH2 NCH3
C2 H5 N
28.90
23.00
30.77
30.28
20.69
29.65
30.20
26.87
33.34
34.47
CH3 CH2 NH2
CH3 NHCH3
0.13
27.52
27.45
28.05
17.04
17.12
17.36
15.37
15.08
15.18
C4 H4 N2
C4 H4 N2
82.30
86.58
86.26
84.78
77.84
77.24
76.44
76.95
77.64
76.84
C4 H4 N2
C4 H4 N2
Mean Absolute Errors
14.28 (5)
15.72 (5)
14.67 (5)
10.59 (5)
11.31 (5)
10.77 (5)
15.14 (5)
14.53 (5)
17.23 (5)
oxygen-containing molecules
Reaction enthalpies in kJ mol-1
reactant
product
Exp. (298.15K)
HF/6-31G*
HF/6-31+G**
HF/cc-pVTZ
B3LYP/6-31G*
B3LYP/6-31+G**
B3LYP/cc-pVTZ
MP2FC/6-31G*
MP2FC/6-31+G**
MP2FC/cc-pVTZ
reactant
product
118.07
127.62
128.73
127.87
115.15
116.45
117.31
113.78
112.34
107.73
CH3 CHO
C2 H4 O
50.70
28.88
45.83
43.12
23.00
43.77
42.36
35.48
51.34
51.79
CH3 CH2 OH
CH3 OCH3
79.90
55.73
70.38
68.05
49.29
65.94
65.65
58.55
70.04
71.99
CH3 COOH
CH3 OCHO
136.60
-80.29
141.25
142.77
133.05
136.80
140.16
138.01
131.59
CH3 COCH3
C3 H6 O
261.50
245.92
284.22
277.51
195.82
239.33
236.78
227.75
264.75
269.94
C2 H6 O2
CH3 OOCH3
44.04
61.35
52.28
45.25
51.42
44.14
35.90
71.98
66.36
64.42
C4 H8 O
C2 H3 OC2 H5
Mean Absolute Errors
43.93 (7)
10.11 (6)
8.77 (6)
29.06 (7)
7.50 (6)
9.96 (6)
17.33 (6)
7.51 (6)
8.86 (6)
