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

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

Isomers of C5H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H8 78795 1,3-Butadiene, 2-methyl- 38.1 sketch of 1,3-Butadiene, 2-methyl-
b C5H8 142290 Cyclopentene 0.0 sketch of Cyclopentene
c C5H8 157404 Spiropentane   sketch of Spiropentane
d C5H8 185944 Bicyclo[2.1.0]pentane   sketch of Bicyclo[2.1.0]pentane
e C5H8 591935 1,4-Pentadiene 63.4 sketch of 1,4-Pentadiene
f C5H8 591957 1,2-Pentadiene 102.3 sketch of 1,2-Pentadiene
g C5H8 591968 2,3-Pentadiene 94.4 sketch of 2,3-Pentadiene
h C5H8 598254 1,2-Butadiene, 3-methyl- 89.8 sketch of 1,2-Butadiene, 3-methyl-
i C5H8 627190 1-pentyne   sketch of 1-pentyne
j C5H8 693867 Ethenylcyclopropane   sketch of Ethenylcyclopropane
k C5H8 1120565 Cyclobutane, methylene- 86.7 sketch of Cyclobutane, methylene-
l C5H8 1574410 1,3-Pentadiene, (Z)- 44.8 sketch of 1,3-Pentadiene, (Z)-
m C5H8 2004708 1,3-Pentadiene, (E)- 38.1 sketch of 1,3-Pentadiene, (E)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
0.0 b
123.5 d
54.5 e
G2MP2
0.0 b
118.4 d
56.0 e
G2
0.0 b
118.6 d
55.8 e
G3 26.4 a
0.0 b
144.2 c
121.9 d
55.7 e
86.4 f
79.2 g
72.7 h
80.9 j
79.5 k
27.5 m
G3B3 27.2 a
0.0 b
143.7 c
121.2 d
55.5 e
87.9 f
81.1 g
74.3 h
93.0 i
80.9 j
79.9 k
34.6 l
28.1 m
G3MP2 24.7 a
0.0 b
147.6 c
123.7 d
54.0 e
85.4 f
78.9 g
72.5 h
81.5 j
80.1 k
31.4 l
26.1 m
CBS-Q 26.5 a
0.0 b
141.8 c
117.3 d
56.7 e
57.7 f
77.0 g
71.1 h
80.1 i
80.5 j
76.8 k
34.9 l
24.2 m

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
0.0 b
176.3 c
113.5 d
195.0 e
215.6 f
201.3 g
200.6 h
159.6 i
169.3 j
99.1 k
169.1 l
169.1 m

0.0 b
206.8 c
161.2 d
67.2 e
98.5 f
90.9 g
88.1 h
91.0 i
115.3 j
93.5 k
50.1 l
42.5 m
47.4 a
0.0 b
206.8 c
161.2 d
67.2 e
98.5 f
90.9 g
88.1 h
91.0 i
115.3 j
93.5 k
50.1 l
42.5 m
29.3 a
0.0 b
177.7 c
163.6 d
53.8 e
91.6 f
80.9 g
79.5 h
95.6 i
97.6 j
87.2 k
31.1 l
23.4 m
  41.6 a
0.0 b
149.8 c
130.5 d
64.5 e
101.6 f
91.3 g
90.0 h
103.1 i
88.9 j
84.9 k
43.8 l
35.7 m
34.1 a
0.0 b
152.0 c
133.9 d
54.6 e
97.6 f
87.9 g
86.4 h
98.5 i
84.4 j
83.5 k
36.7 l
29.0 m
38.4 a
0.0 b
158.6 c
136.6 d
59.5 e
97.6 f
87.3 g
86.2 h
94.9 i
91.3 j
86.3 k
40.9 l
32.8 m
34.5 a
0.0 b
154.9 c
134.8 d
55.9 e
95.3 f
85.4 g
84.0 h
93.1 i
86.5 j
85.1 k
37.2 l
29.2 m
38.7 a
0.0 b
149.0 c
130.3 d
63.0 e
96.6 f
86.6 g
84.7 h
96.9 i
87.9 j
84.5 k
42.0 l
33.6 m
29.4 a
0.0 b
152.3 c
134.7 d
51.0 e
91.9 f
82.2 g
80.3 h
82.6 j
84.1 k
32.6 l
24.7 m
32.4 a
0.0 b
159.2 c
138.5 d
52.6 e
93.7 f
84.2 g
82.6 h
90.4 i
86.4 j
84.9 k
35.2 l
27.5 m
36.5 a
0.0 b
156.2 c
134.3 d
58.8 e
99.1 f
89.1 g
87.8 h
102.2 i
88.9 j
86.1 k
38.9 l
30.6 m
30.1 a
0.0 b
153.4 c
136.0 d
52.0 e
92.5 f
82.8 g
81.2 h
91.7 i
83.7 j
84.8 k
33.0 l
25.0 m
36.0 a
0.0 b
158.7 c
135.9 d
56.9 e
99.8 f
91.5 g
89.3 h
101.5 i
89.0 j
85.9 k
39.3 l
31.3 m
29.2 a
0.0 b
154.1 c
136.5 d
50.9 e
91.8 f
82.2 g
80.5 h
83.4 j
84.7 k
32.1 l
24.2 m
30.1 a
0.0 b
153.4 c
136.0 d
52.0 e
92.5 f
82.8 g
81.2 h
83.7 j
84.8 k
33.0 l
25.0 m
density functional LSDA 153.9 a
0.0 b
161.6 c
94.2 d
194.8 e
209.4 f
196.0 g
193.4 h
217.5 i
158.2 j
95.2 k
152.9 l
149.3 m
80.5 a
0.0 b
184.0 c
126.4 d
117.2 e
128.8 f
124.0 g
118.0 h
150.9 i
128.0 j
97.3 k
84.1 l
80.2 m
80.5 a
0.0 b
184.0 c
126.4 d
117.2 e
128.8 f
124.0 g
118.0 h
150.9 i
128.0 j
97.3 k
84.1 l
80.2 m
60.1 a
0.0 b
151.5 c
124.0 d
103.4 e
117.4 f
108.9 g
103.8 h
149.3 i
107.6 j
89.8 k
63.9 l
59.0 m
70.9 a
0.0 b
126.6 c
96.6 d
114.3 e
124.5 f
115.8 g
110.5 h
157.1 i
100.4 j
86.8 k
75.5 l
70.3 m
69.9 a
0.0 b
126.2 c
96.5 d
112.8 e
124.3 f
116.1 g
110.8 h
157.2 i
99.2 j
86.8 k
74.2 l
69.2 m
65.9 a
0.0 b
124.4 c
97.9 d
105.4 e
120.7 f
112.5 g
107.4 h
151.4 i
94.5 j
84.9 k
70.1 l
65.0 m
69.2 a
0.0 b
132.2 c
102.8 d
107.6 e
119.3 f
111.5 g
106.8 h
145.5 i
100.5 j
88.9 k
73.1 l
67.8 m
64.7 a
0.0 b
128.4 c
100.9 d
103.5 e
117.5 f
110.1 g
105.0 h
144.6 i
95.6 j
87.3 k
68.8 l
64.0 m
69.0 a
0.0 b
122.9 c
95.5 d
112.8 e
122.0 f
114.0 g
108.1 h
153.3 i
97.9 j
86.0 k
74.5 l
69.4 m
 
NC
NC
70.7 a
0.0 b
130.7 c
97.7 d
110.9 e
127.1 f
119.6 g
114.7 h
159.0 i
100.4 j
87.6 k
74.3 l
69.5 m
61.6 a
0.0 b
125.7 c
100.9 d
101.1 e
116.4 f
108.9 g
103.6 h
144.4 i
92.2 j
87.2 k
66.0 l
61.1 m
68.0 a
0.0 b
127.2 c
98.1 d
107.4 e
126.5 f
120.0 g
113.6 h
157.1 i
96.4 j
86.9 k
73.3 l
68.5 m
  61.6 a
0.0 b
125.7 c
100.9 d
101.1 e
116.4 f
108.9 g
103.6 h
92.2 j
87.2 k
66.0 l
61.1 m
SVWN   80.5 a
0.0 b
184.0 c
126.5 d
117.2 e
128.8 f
124.0 g
118.0 h
150.9 i
127.9 j
97.3 k
84.1 l
80.2 m
    70.9 a
0.0 b
126.6 c
96.6 d
114.3 e
124.5 f
115.8 g
110.5 h
157.1 i
100.4 j
86.8 k
75.5 l
70.3 m

NC
NC
65.9 a
0.0 b
124.4 c
97.9 d
105.4 e
120.7 f
112.6 g
107.4 h
151.4 i
94.5 j
84.9 k
70.1 l
65.0 m

NC
NC

NC
NC

NC
NC
   
NC
NC

NC
NC
     
BLYP
0.0 b
176.5 c
120.1 d
142.0 e
159.5 f
143.9 g
143.7 h
162.4 i
141.3 j
83.8 k
106.0 l
106.0 m
34.7 a
0.0 b
195.1 c
148.6 d
62.3 e
80.9 f
70.9 g
69.2 h
97.4 i
108.0 j
81.7 k
33.9 l
27.5 m
34.7 a
0.0 b
195.1 c
148.6 d
62.3 e
80.9 f
70.9 g
69.2 h
97.4 i
108.0 j
81.7 k
33.9 l
27.5 m
11.6 a
0.0 b
164.0 c
148.7 d
46.0 e
66.8 f
54.4 g
53.2 h
94.1 i
86.9 j
75.7 k
11.6 l
4.6 m
21.2 a
0.0 b
142.3 c
125.3 d
55.7 e
72.8 f
60.2 g
58.7 h
101.1 i
81.1 j
73.8 k
21.8 l
14.7 m
20.6 a
0.0 b
142.2 c
125.2 d
54.4 e
73.0 f
60.8 g
59.5 h
101.2 i
80.0 j
74.0 k
20.9 l
13.8 m
14.7 a
0.0 b
140.5 c
126.8 d
45.3 e
68.2 f
56.0 g
55.0 h
93.8 i
74.3 j
71.9 k
14.7 l
7.7 m
18.3 a
0.0 b
146.7 c
131.2 d
48.2 e
66.6 f
53.8 g
53.4 h
88.0 i
80.2 j
75.1 k
17.6 l
10.4 m
15.0 a
0.0 b
143.4 c
129.5 d
44.9 e
65.5 f
53.3 g
52.6 h
87.3 i
75.9 j
74.1 k
14.4 l
7.4 m
18.3 a
0.0 b
138.9 c
125.0 d
53.0 e
68.7 f
56.5 g
54.7 h
95.2 i
78.1 j
72.9 k
19.6 l
12.5 m
 
NC
NC
20.8 a
0.0 b
146.7 c
126.3 d
52.0 e
75.4 f
64.1 g
63.2 h
101.9 i
80.5 j
74.9 k
20.3 l

0.0 b
130.1 d
40.5 e
85.2 i
73.3 k
10.0 l
18.2 a
0.0 b
142.1 c
126.4 d
48.2 e
74.2 f
63.5 g
61.6 h
76.0 j
74.0 k
11.9 m
 
0.0 b
130.1 d
40.5 e
73.3 k
10.0 l
B1B95 140.0 a
0.0 b
154.2 c
95.9 d
172.4 e
189.6 f
174.2 g
173.6 h
179.9 i
146.2 j
86.9 k
137.9 l
132.5 m
62.8 a
0.0 b
179.9 c
127.6 d
91.3 e
109.9 f
103.3 g
99.9 h
125.5 i
114.0 j
88.7 k
69.8 l
60.4 m
62.8 a
0.0 b
179.9 c
127.6 d
91.3 e
109.9 f
103.3 g
99.9 h
125.5 i
114.0 j
88.7 k
69.8 l
60.4 m
41.2 a
0.0 b
145.8 c
126.6 d
76.1 e
98.0 f
86.9 g
84.9 h
125.3 i
92.8 j
80.4 k
50.3 l
38.2 m
53.4 a
0.0 b
119.6 c
98.2 d
87.7 e
106.2 f
95.2 g
93.2 h
127.7 i
85.4 j
79.1 k
57.1 l
50.7 m
50.2 a
0.0 b
118.4 c
98.0 d
84.5 e
103.7 f
92.9 g
90.8 h
158.9 i
82.9 j
78.2 k
88.2 l
47.3 m
45.4 a
0.0 b
117.9 c
99.7 d
77.2 e
100.3 f
89.9 g
87.9 h
124.9 i
78.6 j
76.5 k
53.1 l
42.7 m
49.2 a
0.0 b
125.3 c
103.4 d
80.5 e
99.9 f
89.3 g
87.5 h
121.2 i
84.9 j
80.0 k
57.1 l
45.8 m
45.2 a
0.0 b
121.5 c
101.6 d
76.9 e
98.1 f
87.9 g
85.8 h
120.2 i
80.1 j
78.6 k
53.3 l
42.3 m
49.3 a
0.0 b
115.7 c
96.7 d
84.3 e
100.6 f
90.0 g
87.4 h
124.0 i
81.6 j
77.1 k
56.6 l
46.9 m
 
NC
NC
49.5 a
0.0 b
123.0 c
99.2 d
82.4 e
105.3 f
95.1 g
93.3 h
130.3 i
83.8 j
78.7 k
55.8 l
46.5 m
45.2 a
0.0 b
120.0 c
101.6 d
76.7 e
99.0 f
89.1 g
86.7 h
116.8 i
78.8 j
79.4 k
48.3 l
42.0 m
49.7 a
0.0 b
121.6 c
99.6 d
81.3 e
106.8 f
94.9 h
127.1 i
82.1 j
78.9 k
  45.2 a
0.0 b
120.0 c
101.6 d
76.7 e
99.0 f
89.1 g
86.7 h
78.8 j
79.4 k
56.5 l
42.0 m
B3LYP
0.0 b
175.5 c
115.6 d
161.1 e
179.3 f
164.3 g
163.6 h
171.2 i
150.6 j
88.9 k
127.3 l
127.3 m

0.0 b
195.6 c
147.7 d
73.0 e
94.0 f
85.1 g
82.7 h
105.9 i
113.3 j
86.9 k
47.2 l
47.2 m
46.5 a
0.0 b
195.6 c
147.7 d
73.0 e
94.0 f
85.1 g
82.7 h
105.9 i
113.3 j
86.9 k
47.2 l
40.8 m
24.9 a
0.0 b
164.5 c
147.7 d
57.8 e
81.7 f
70.0 g
68.3 h
104.3 i
93.0 j
80.5 k
25.9 l
19.0 m
35.4 a
0.0 b
141.4 c
122.0 d
68.1 e
88.5 f
76.6 g
74.8 h
111.3 i
86.8 j
78.7 k
37.0 l
29.9 m
34.4 a
0.0 b
140.7 c
121.7 d
66.6 e
88.3 f
76.9 g
75.1 h
111.4 i
85.3 j
78.7 k
35.8 l
28.8 m
28.4 a
0.0 b
140.0 c
123.7 d
57.7 e
83.9 f
72.7 g
71.1 h
105.0 i
80.1 j
76.9 k
29.6 l
22.8 m
31.5 a
0.0 b
146.6 c
128.1 d
60.5 e
82.2 f
70.5 g
69.4 h
99.0 i
86.0 j
80.1 k
32.3 l
25.2 m
27.9 a
0.0 b
143.0 c
126.4 d
56.9 e
80.8 f
69.7 g
68.3 h
98.1 i
81.4 j
79.0 k
28.8 l
21.9 m
31.5 a
0.0 b
137.9 c
121.7 d
64.8 e
83.3 f
72.0 g
69.7 h
104.8 i
83.3 j
77.6 k
33.9 l
26.8 m
22.9 a
0.0 b
139.5 c
126.0 d
52.0 e
77.7 f
66.7 g
64.8 h
76.6 j
78.0 k
17.4 m
24.9 a
0.0 b
145.4 c
129.6 d
52.9 e
78.8 f
67.8 g
66.4 h
96.4 i
80.1 j
78.9 k
25.7 l
19.0 m
33.6 a
0.0 b
145.7 c
123.5 d
63.7 e
89.8 f
79.2 g
77.7 h
111.9 i
85.9 j
79.8 k
34.4 l
27.4 m
23.4 a
0.0 b
140.6 c
127.0 d
52.8 e
77.9 f
66.8 g
65.2 h
96.3 i
77.6 j
78.3 k
24.5 l
17.6 m
30.6 a
0.0 b
142.9 c
124.3 d
59.8 e
88.6 f
78.9 g
76.3 h
109.2 i
82.2 j
78.9 k
32.6 l
25.8 m
  23.4 a
0.0 b
140.6 c
127.0 d
52.8 e
77.9 f
66.8 g
65.2 h
77.6 j
78.3 k
24.5 l
17.6 m
B3LYPultrafine         35.4 a
0.0 b
141.3 c
122.0 d
68.1 e
88.5 f
76.5 g
74.9 h
111.2 i
86.8 j
78.8 k
37.0 l
29.9 m
  NC
NC
NC
NC
            23.4 a
0.0 b
140.5 c
127.0 d
52.7 e
77.9 f
65.3 h
24.5 l
17.5 m
     
B3PW91 146.9 a
0.0 b
165.8 c
105.5 d
173.5 e
191.0 f
175.1 g
174.8 h
183.7 i
152.1 j
89.6 k
139.2 l
139.1 m
64.3 a
0.0 b
187.2 c
135.2 d
91.0 e
110.9 f
102.4 g
99.8 h
123.4 i
117.6 j
89.5 k
65.4 l
59.1 m
64.3 a
0.0 b
187.2 c
135.2 d
91.0 e
110.9 f
102.4 g
99.8 h
123.4 i
117.6 j
89.5 k
65.4 l
59.1 m
42.4 a
0.0 b
154.3 c
135.3 d
75.1 e
97.4 f
85.6 g
84.1 h
120.4 i
96.5 j
82.0 k
43.1 l
36.3 m
53.1 a
0.0 b
129.1 c
108.0 d
85.5 e
104.2 f
92.1 g
90.5 h
127.3 i
89.3 j
79.9 k
54.3 l
47.3 m
51.8 a
0.0 b
128.2 c
107.6 d
83.9 e
103.8 f
92.1 g
90.5 h
127.3 i
87.7 j
79.8 k
52.8 l
45.9 m
47.2 a
0.0 b
127.7 c
109.2 d
76.8 e
100.7 f
89.4 g
87.9 h
122.7 i
83.5 j
78.4 k
48.2 l
41.5 m
50.1 a
0.0 b
134.8 c
113.4 d
79.4 e
99.6 f
88.1 g
86.9 h
117.7 i
89.4 j
81.6 k
50.8 l
43.9 m
46.2 a
0.0 b
131.1 c
111.6 d
75.8 e
97.9 f
86.8 g
85.3 h
116.8 i
84.8 j
80.3 k
47.1 l
40.4 m
49.7 a
0.0 b
126.4 c
107.4 d
82.8 e
100.1 f
88.5 g
86.4 h
121.7 i
86.4 j
79.0 k
51.7 l
44.6 m
 
NC
NC
51.4 a
0.0 b
133.2 c
109.4 d
81.6 e
105.3 f
94.2 g
92.9 h
128.5 i
88.8 j
80.8 k
51.7 l
44.9 m
43.2 a
0.0 b
129.1 c
112.2 d
73.3 e
95.9 f
84.6 g
83.0 h
115.4 i
82.0 j
80.0 k
44.2 l
37.4 m
49.3 a
0.0 b
131.4 c
110.1 d
79.1 e
104.9 f
94.9 g
92.5 h
86.3 j
80.4 k
44.3 m
  43.2 a
0.0 b
129.1 c
112.2 d
73.3 e
95.9 f
84.6 g
83.0 h
82.0 j
80.0 k
44.2 l
37.4 m
mPW1PW91 153.9 a
0.0 b
166.0 c
103.4 d
180.8 e
198.5 f
183.4 g
182.6 h
188.7 i
155.7 j
91.6 k
146.8 l
146.7 m
69.7 a
0.0 b
187.8 c
133.7 d
92.0 e
117.2 f
109.7 g
106.5 h
124.1 i
120.5 j
91.7 k
67.0 l
65.6 m
80.1 a
0.0 b
188.0 c
133.8 d
97.0 e
117.6 f
110.1 g
106.9 h
129.0 i
120.7 j
91.8 k
72.0 l
72.0 m
48.1 a
0.0 b
154.9 c
134.1 d
80.8 e
104.1 f
93.1 g
91.1 h
125.9 i
99.4 j
84.2 k
49.4 l
42.8 m
58.6 a
0.0 b
129.2 c
106.2 d
86.5 e
110.7 f
99.4 g
97.3 h
127.9 i
91.9 j
81.8 k
55.9 l
53.7 m
57.2 a
0.0 b
128.2 c
105.7 d
84.8 e
110.1 f
99.3 g
97.1 h
127.8 i
90.2 j
81.6 k
54.3 l
52.2 m
52.2 a
0.0 b
127.9 c
107.5 d
77.4 e
106.9 f
96.3 g
94.3 h
123.2 i
85.9 j
80.1 k
49.5 l
47.5 m
55.5 a
0.0 b
135.0 c
111.5 d
80.5 e
106.0 f
95.2 g
93.5 h
118.6 i
92.1 j
83.4 k
52.5 l
50.1 m
51.3 a
0.0 b
131.1 c
109.7 d
81.1 e
104.1 f
93.7 g
91.6 h
121.9 i
87.3 j
82.0 k
53.0 l
46.4 m
55.0 a
0.0 b
126.4 c
105.5 d
88.1 e
106.3 f
95.5 g
92.9 h
126.7 i
88.9 j
80.9 k
57.6 l
50.7 m
 
NC
NC
56.4 a
0.0 b
133.4 c
107.6 d
82.2 e
111.4 f
101.0 g
99.1 h
128.9 i
91.3 j
82.6 k
52.8 l
50.8 m
43.8 a
0.0 b
124.9 c
110.3 d
74.1 e
97.6 f
87.1 g
84.9 h
116.1 i
80.1 j
81.8 k
45.6 l
38.9 m
54.2 a
0.0 b
131.8 c
108.5 d
84.1 e
110.8 f
101.4 g
98.5 h
131.5 i
88.8 j
82.0 k
50.1 m
  43.8 a
0.0 b
124.9 c
110.3 d
74.1 e
97.6 f
87.1 g
84.9 h
80.1 j
81.8 k
50.1 l
38.9 m
M06-2X
NC
NC

NC
NC

NC
NC

NC
NC
49.1 a
0.0 b
119.3 c
102.6 d
81.5 e
101.5 f
95.9 g
90.8 h
115.2 i
80.8 j
82.7 k
55.1 l
49.5 m

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
     
PBEPBE 135.3 a
0.0 b
164.1 c
104.9 d
164.3 e
180.7 f
165.3 g
164.6 h
185.3 i
145.9 j
86.9 k
126.2 l
126.1 m

0.0 b
185.0 c
131.1 d
90.6 e
107.3 f
99.3 g
96.2 h
125.2 i
116.1 j
87.2 k
61.6 l
61.7 m
60.9 a
0.0 b
185.0 c
131.1 d
90.6 e
107.3 f
99.3 g
96.2 h
125.2 i
116.1 j
87.2 k
61.6 l
56.0 m
36.8 a
0.0 b
151.5 c
131.4 d
72.8 e
91.4 f
80.0 g
78.0 h
119.7 i
93.6 j
79.6 k
37.4 l
31.1 m
47.0 a
0.0 b
126.5 c
105.4 d
83.1 e
97.8 f
86.1 g
83.9 h
126.9 i
86.5 j
77.4 k
48.1 l
41.6 m
46.0 a
0.0 b
125.9 c
105.1 d
81.6 e
97.6 f
86.4 g
84.2 h
126.9 i
85.1 j
77.3 k
46.9 l
40.5 m
41.2 a
0.0 b
124.6 c
106.6 d
73.7 e
93.8 f
82.7 g
80.7 h
121.0 i
80.2 j
75.5 k
42.0 l
35.6 m
45.0 a
0.0 b
131.4 c
110.3 d
77.2 e
93.3 f
81.9 g
80.4 h
116.8 i
86.4 j
78.8 k
45.4 l
38.8 m
41.2 a
0.0 b
127.9 c
108.6 d
73.6 e
91.9 f
80.9 g
79.0 h
116.1 i
81.9 j
77.4 k
41.8 l
35.5 m
44.6 a
0.0 b
123.4 c
104.3 d
81.0 e
94.9 f
83.8 g
81.1 h
122.4 i
83.7 j
76.3 k
46.5 l
40.0 m
37.2 a
0.0 b
124.2 c
107.6 d
69.7 e
89.3 f
78.4 g
76.0 h
77.4 j
76.4 k
32.1 m

NC
NC
46.1 a
0.0 b
130.4 c
106.1 d
79.4 e
99.8 f
89.2 g
87.4 h
128.3 i
85.8 j
78.1 k
46.3 l
39.9 m
38.0 a
0.0 b
125.8 c
109.0 d
70.8 e
89.8 f
78.8 g
76.7 h
114.6 i
78.9 j
77.1 k
38.9 l
32.5 m
43.7 a
0.0 b
127.0 c
106.4 d
76.2 e
98.8 f
89.1 g
86.2 h
125.6 i
82.2 j
77.0 k
54.4 l
39.0 m
  38.0 a
0.0 b
125.8 c
109.0 d
70.8 e
89.8 f
78.8 g
76.7 h
78.9 j
77.1 k
47.9 l
32.5 m
PBEPBEultrafine         47.0 a
0.0 b
126.5 c
105.4 d
83.0 e
97.8 f
86.0 g
83.9 h
86.4 j
77.3 k
48.0 l
41.6 m
                       
PBE1PBE         61.4 a
0.0 b
127.0 c
103.3 d
94.5 e
113.7 f
102.8 g
100.4 h
92.3 j
82.5 k
63.6 l
57.0 m
                       
HSEh1PBE
NC
NC

NC
NC

NC
NC

NC
NC
57.9 a
0.0 b
127.1 c
104.7 d
91.6 e
110.7 f
99.7 g
97.2 h
133.0 i
90.9 j
82.4 k
60.1 l
53.5 m

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC
     
TPSSh             41.0 a
0.0 b
122.5 c
104.8 d
71.4 e
96.2 f
85.2 g
83.9 h
119.6 i
77.7 j
75.9 k
50.7 l
35.8 m
                   
Moller Plesset perturbation MP2 124.8 a
0.0 b
204.9 c
139.4 d
148.9 e
179.3 f
164.7 g
162.8 h
86.9 i
160.2 j
97.9 k
122.7 l
122.7 m

0.0 b
205.8 c
160.1 d
67.6 e
98.7 f
92.0 g
84.1 h
68.7 i
117.6 j
93.2 k
50.6 l
50.6 m
43.9 a
0.0 b
205.8 c
160.1 d
67.6 e
98.7 f
92.0 g
84.1 h
68.7 i
117.6 j
93.2 k
50.6 l
44.3 m
26.2 a
0.0 b
174.4 c
159.3 d
55.6 e
91.2 f
80.9 g
73.6 h
70.9 i
99.0 j
87.5 k
32.9 l
26.3 m

0.0 b
136.4 c
83.8 e
115.7 f
106.3 g
105.0 i
92.1 j
59.7 l
53.6 a
0.0 b
136.6 c
113.9 d
83.8 e
116.6 f
107.7 g
102.1 h
107.0 i
92.0 j
89.3 k
59.9 l
53.2 m

NC
NC
54.5 a
0.0 b
115.9 d
82.1 e
114.4 f
105.9 g
100.7 h
101.0 i
93.6 j
89.5 k
60.7 l
54.3 m
52.9 a
0.0 b
140.1 c
114.1 d
81.4 e
114.0 f
106.2 g
100.7 h
101.5 i
91.3 j
89.0 k
59.6 l
53.5 m
55.1 a
0.0 b
136.1 c
107.6 d
88.6 e
114.8 f
100.7 h
104.6 i
92.4 j
87.3 k
63.0 l
56.7 m
  45.2 a
0.0 b
144.5 c
121.0 d
74.2 e
110.7 f
102.9 g
97.1 h
100.8 i
88.7 j
89.9 k
52.4 l
47.5 m
51.7 a
0.0 b
145.4 c
115.5 d
81.6 e
116.8 f
109.1 g
103.6 h
108.2 i
94.2 j
89.4 k
58.1 l
51.8 m
46.5 a
0.0 b
112.5 d
78.4 e
98.0 h
102.1 i
88.0 j
88.6 k
54.2 l
48.7 m

NC
NC
NC
NC
NC
 
0.0 b
112.5 d
78.4 e
88.6 k
54.2 l
MP2=FULL
NC
NC

0.0 b
159.9 d
67.9 e
68.9 i
93.2 k
50.8 l

0.0 b
159.9 d
67.9 e
68.9 i
93.2 k
50.8 l

0.0 b
159.0 d
55.9 e
71.0 i
87.5 k
33.1 l

0.0 b
135.8 c
84.5 e
115.8 f
106.5 g
105.2 i
60.3 l
54.0 a
0.0 b
135.8 c
112.9 d
84.5 e
116.7 f
107.8 g
102.0 h
107.1 i
91.8 j
89.4 k
60.5 l
53.8 m
45.7 a
0.0 b
134.8 c
114.9 d
73.9 e
112.5 f
103.3 g
97.2 h
104.8 i
84.5 j
87.4 k
52.7 l
46.5 m
55.4 a
0.0 b
140.2 c
114.7 d
83.3 e
106.5 g
101.1 h
101.9 i
93.4 j
89.6 k
61.7 l
55.3 m

0.0 b
138.5 c
112.8 d
82.6 e
114.8 f
106.9 g
101.2 h
102.2 i
91.0 j
89.2 k
60.7 l
54.6 m

NC
NC
 
NC
NC

0.0 b
115.0 d
82.0 e
108.1 i
89.4 k
58.3 l
46.7 a
0.0 b
109.2 d
79.7 e
98.4 h
103.9 i
86.1 j
88.7 k
54.7 l
48.7 m
   
0.0 b
79.7 e
88.7 k
54.7 l
MP3         51.8 a
0.0 b
143.4 c
120.1 d
78.6 e
111.4 f
103.1 g
99.2 h
116.8 i
93.5 j
88.0 k
56.8 l
49.8 m
                       
MP3=FULL         52.1 a
0.0 b
142.9 c
119.3 d
79.3 e
111.4 f
103.2 g
99.1 h
116.9 i
93.4 j
88.1 k
61.3 l
50.3 m
  43.8 a
0.0 b
142.3 c
121.2 d
68.9 e
108.4 f
100.1 g
95.6 h
115.6 i
86.3 j
86.9 k
54.3 l
43.4 m
                   
MP4  
NC
NC
NC
   
NC
NC
NC
     
NC
NC
               
B2PLYP         41.9 a
0.0 b
143.3 c
121.5 d
73.2 e
98.9 f
88.1 g
85.0 h
90.2 j
83.3 k
51.8 l
38.3 m
                30.8 a
0.0 b
144.0 c
124.3 d
60.8 e
89.9 f
80.4 g
77.1 h
82.5 j
82.9 k
28.2 m
     
Configuration interaction CID  
NC
NC
NC
NC
NC

NC
NC
NC

NC
NC
NC

0.0 b
141.2 c
119.1 d
80.9 e
113.9 f
104.4 g
101.1 h
115.3 i
93.4 j
87.4 k
59.4 l
59.4 m
   
NC
NC
NC
                 
CISD  
NC
NC
NC
NC
NC

NC
NC
NC

NC
NC
NC

0.0 b
142.1 c
119.7 d
80.0 e
113.1 f
103.7 g
100.3 h
114.5 i
93.3 j
87.3 k
58.5 l
   
NC
NC
NC
                 
Quadratic configuration interaction QCISD  
0.0 b
163.8 d
58.8 e
80.4 i
89.0 k
44.3 l

0.0 b
163.8 d
58.8 e
80.4 i
89.0 k
44.3 l

0.0 b
164.1 d
46.0 e
83.4 i
83.6 k
26.2 l
46.7 a
0.0 b
123.4 d
71.9 e
105.4 f
108.6 i
85.6 k
51.6 l
44.7 m
46.3 a
0.0 b
146.6 c
123.0 d
71.8 e
106.4 f
94.2 h
110.3 i
86.2 k
51.5 l
44.8 m
39.4 a
0.0 b
145.5 c
124.4 d
62.7 e
90.1 h
107.2 i
84.4 k
45.0 l
38.7 m

0.0 b
125.1 d
71.2 e
104.0 i
86.4 k
53.5 l
46.7 a
0.0 b
149.2 c
93.2 h
103.9 i
52.4 l
46.0 m

NC
NC
 
NC
NC

0.0 b
124.5 d
110.9 i
86.1 k
50.0 l
       
QCISD(T)        
NC
NC
                       
Coupled Cluster CCD  
0.0 b
162.3 d
61.6 e
82.7 i
47.1 l

0.0 b
162.3 d
61.6 e
82.7 i
89.4 k
47.1 l

0.0 b
162.0 d
49.4 e
86.0 i
84.0 k
29.5 l
49.8 a
0.0 b
143.9 c
120.9 d
75.0 e
108.4 f
100.0 g
111.2 i
92.7 j
86.0 k
54.6 l
47.6 m

0.0 b
120.5 d
75.2 e
113.4 i
86.9 k
54.9 l

0.0 b
122.3 d
65.7 e
110.3 i
85.2 k
48.0 l

0.0 b
122.8 d
73.5 e
106.2 i
86.8 k
55.6 l

NC
NC

NC
NC
 
NC
NC

0.0 b
122.3 d
113.3 i
86.6 k
52.7 l
       
CCSD        
NC
NC
NC
                       
CCSD(T)=FULL        
NC
NC
                       

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 41.0 a
0.0 b
182.9 c
152.5 d
66.1 e
120.7 f
108.6 g
109.7 h
129.1 i
101.9 j
87.2 k
43.0 l
35.5 m
56.3 a
0.0 b
160.9 c
121.4 d
78.9 e
131.7 f
119.4 g
120.6 h
138.9 i
97.1 j
88.1 k
58.7 l
50.8 m
35.5 a
0.0 b
183.7 c
159.0 d
59.6 e
101.2 f
90.7 g
89.3 h
97.7 i
102.1 j
83.9 k
38.8 l
31.5 m
43.4 a
0.0 b
163.5 c
134.3 d
64.4 e
104.8 f
94.4 g
93.0 h
99.4 i
95.5 j
84.6 k
46.9 l
39.1 m
29.9 a
0.0 b
183.1 c
164.2 d
55.1 e
97.5 f
87.1 g
84.8 h
95.0 i
102.0 j
83.0 k
33.1 l
26.4 m
30.3 a
0.0 b
183.0 c
163.9 d
55.7 e
97.6 f
87.3 g
84.9 h
94.4 i
102.2 j
82.9 k
33.7 l
27.0 m
density functional B1B95 58.1 a
0.0 b
141.2 c
107.6 d
93.0 e
126.5 f
114.0 g
114.7 h
93.9 j
79.2 k
60.3 l
53.9 m
69.6 a
0.0 b
119.8 c
81.2 d
104.5 e
134.9 f
122.2 g
122.7 h
88.3 j
79.5 k
73.0 l
66.5 m
       
B3LYP 35.5 a
0.0 b
166.8 c
132.9 d
68.9 e
106.7 f
94.4 g
94.5 h
130.4 i
94.7 j
78.5 k
37.0 l
30.3 m
45.8 a
0.0 b
148.4 c
110.8 d
78.6 e
113.8 f
100.9 g
100.8 h
138.5 i
90.0 j
79.7 k
47.9 l
40.9 m
29.6 a
0.0 b
170.8 c
142.7 d
61.3 e
89.9 f
78.5 g
77.1 h
108.3 i
96.5 j
77.0 k
32.1 l
25.5 m
35.9 a
0.0 b
152.8 c
123.9 d
66.1 e
91.2 f
79.5 g
77.9 h
109.2 i
90.5 j
78.4 k
38.6 l
31.8 m
24.9 a
0.0 b
165.3 c
143.1 d
59.6 e
88.5 f
76.9 g
73.5 h
105.3 i
94.7 j
73.9 k
28.3 l
22.5 m
24.7 a
0.0 b
165.0 c
143.0 d
59.4 e
88.4 f
76.8 g
73.4 h
105.1 i
94.4 j
73.8 k
28.1 l
22.3 m
Moller Plesset perturbation MP2 33.1 a
0.0 b
173.6 c
146.4 d
65.6 e
112.2 f
104.0 g
95.9 h
94.3 i
96.8 j
83.9 k
42.1 l
35.5 m
63.9 a
0.0 b
141.5 c
102.1 d
95.9 e
139.9 f
131.1 g
125.4 h
131.4 i
94.7 j
87.5 k
71.7 l
65.1 m
27.2 a
0.0 b
174.8 c
150.3 d
57.5 e
97.8 f
89.3 g
81.2 h
76.9 i
95.9 j
83.9 k
36.9 l
31.3 m
52.8 a
0.0 b
145.2 c
113.1 d
82.3 e
119.0 f
110.3 g
103.7 h
107.3 i
93.6 j
86.8 k
61.8 l
55.9 m
24.3 a
0.0 b
179.5 c
158.5 d
53.6 e
91.6 f
83.9 g
76.2 h
66.7 i
98.1 j
86.0 k
33.3 l
28.1 m
24.3 a
0.0 b
179.6 c
158.3 d
53.7 e
91.6 f
83.9 g
76.0 h
66.2 i
98.2 j
85.8 k
33.5 l
28.3 m

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 53.7 a
0.0 b
143.4 c
113.8 d
2352.1 e
117.6 f
109.7 g
104.0 h
94.3 j
89.0 k
66.2 l
53.7 m
47.8 a
0.0 b
138.3 c
111.7 d
528.0 e
110.6 f
621.3 g
97.2 h
87.6 j
88.5 k
49.4 m
    47.8 a
0.0 b
138.3 c
111.7 d
528.0 e
110.6 f
621.3 g
97.2 h
87.6 j
88.5 k
49.4 m
MP2FC// B3LYP/6-31G* 52.3 a
0.0 b
143.8 c
114.3 d
81.9 e
117.6 f
110.0 g
104.4 h
93.7 j
89.6 k
52.2 m
       
MP2FC// MP2FC/6-31G*     43.8 a
0.0 b
148.5 c
117.4 d
74.4 e
114.7 f
109.1 g
100.9 h
91.2 j
87.7 k
47.4 m
44.9 a
0.0 b
143.1 c
114.2 d
76.9 e
110.5 f
103.9 g
97.3 h
88.6 j
88.3 k
48.0 m
 
MP4// HF/6-31G* 48.2 a
0.0 b
152.1 c
122.3 d
74.2 e
109.7 f
102.4 g
98.1 h
95.1 j
85.9 k
47.1 m
       
Coupled Cluster CCSD// HF/6-31G* 47.2 a
0.0 b
153.0 c
123.2 d
72.6 e
108.8 f
101.6 g
97.5 h
94.8 j
85.9 k
57.8 l
45.9 m

0.0 b
148.2 c
121.7 d
   
0.0 b
148.2 c
121.7 d
CCSD(T)// HF/6-31G* 44.8 a
0.0 b
154.9 c
124.1 d
72.2 e
107.8 f
100.5 g
95.8 h
95.4 j
86.0 k
56.4 l
44.2 m

0.0 b
149.5 c
121.8 d
   
0.0 b
149.5 c
121.8 d
CCSD(T)//B3LYP/6-31G(2df,p)  
NC
NC
   
NC
NC
CCSD// MP2FC/6-31G*       40.7 a
0.0 b
151.2 c
122.7 d
67.3 e
102.8 f
96.5 g
91.5 h
89.6 j
85.8 k
42.0 m
 
CCSD(T)// MP2FC/6-31G*       37.4 a
0.0 b
153.2 c
123.4 d
66.3 e
101.0 f
95.1 g
89.5 h
89.7 j
85.8 k
39.5 m
 
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.