return to home page

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

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

Isomers of C5H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H8 142290 Cyclopentene 0.0 sketch of Cyclopentene
b C5H8 78795 1,3-Butadiene, 2-methyl- 41.8 sketch of 1,3-Butadiene, 2-methyl-
c C5H8 2004708 1,3-Pentadiene, (E)- 41.9 sketch of 1,3-Pentadiene, (E)-
d C5H8 1574410 1,3-Pentadiene, (Z)- 48.9 sketch of 1,3-Pentadiene, (Z)-
e C5H8 591935 1,4-Pentadiene 71.8 sketch of 1,4-Pentadiene
f C5H8 1120565 Cyclobutane, methylene- 87.6 sketch of Cyclobutane, methylene-
g C5H8 598254 1,2-Butadiene, 3-methyl- 95.2 sketch of 1,2-Butadiene, 3-methyl-
h C5H8 693867 Ethenylcyclopropane 97.3 sketch of Ethenylcyclopropane
i C5H8 591968 2,3-Pentadiene 99.2 sketch of 2,3-Pentadiene
j C5H8 591957 1,2-Pentadiene 106.8 sketch of 1,2-Pentadiene
k C5H8 627190 1-pentyne 110.4 sketch of 1-pentyne
l C5H8 185944 Bicyclo[2.1.0]pentane 123.8 sketch of Bicyclo[2.1.0]pentane
m C5H8 157404 Spiropentane 151.3 sketch of Spiropentane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
85.2 b
70.4 c
75.2 d
91.2 e
92.6 f
113.6 g
133.8 h
105.2 i
119.3 j
403.0 k
180.2 l
198.6 m
PM3 0.0 a
74.1 b
64.7 c
68.1 d
87.8 e
68.1 f
100.7 g
124.7 h
99.5 i
118.1 j
148.6 l
168.5 m
PM6 0.0 a
60.1 b
56.8 c
76.9 e
41.9 f
69.0 g
90.6 h
71.4 i
87.2 j
110.3 l
117.7 m
MNDOd 0.0 a
100.4 b
80.1 c
104.2 e
46.9 f
110.6 g
122.9 h
98.3 i
123.0 j
127.7 l
142.3 m
composite G1 0.0 a
36.8 d
58.1 e
97.5 k
122.8 l
G2MP2 0.0 a
38.0 d
59.6 e
98.2 k
117.6 l
G2 0.0 a
38.2 d
59.7 e
97.8 k
118.0 l
G3 0.0 a
29.7 b
31.5 c
37.1 d
59.3 e
80.8 f
77.4 g
82.9 h
84.1 i
90.5 j
97.5 k
121.1 l
144.8 m
G3B3 0.0 a
30.4 b
32.0 c
59.1 e
81.2 f
79.0 g
82.8 h
85.9 i
92.0 j
97.4 k
120.5 l
144.4 m
G3MP2 0.0 a
28.0 b
30.1 c
35.4 d
57.7 e
81.4 f
77.2 g
83.4 h
83.7 i
89.5 j
123.0 l
148.2 m
CBS-Q 0.0 a
29.7 b
28.2 c
60.4 e
78.0 f
75.7 g
82.4 h
81.8 i
61.7 j
84.2 k
116.6 l
142.4 m
Group additivity gaw 0.0 a
40.1 c
68.0 f
149.0 m
molecular mechanics MM3 0.0 a
40.2 b
38.2 c
63.6 e
85.1 f
-368.4 g
120.6 h
-359.3 i
-355.3 j
119.7 l
149.4 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 0.0 a
173.0 c
198.6 e
99.9 f
205.2 g
170.8 h
206.1 i
219.6 j
112.1 l
176.3 m 		0.0 a
46.2 c
53.8 d
70.6 e
94.8 f
92.6 g
117.0 h
95.6 i
102.4 j
160.5 l
207.5 m 		0.0 a
50.5 b
46.2 c
53.8 d
70.6 e
94.8 f
92.6 g
117.0 h
95.6 i
102.4 j
160.5 l
207.5 m 		0.0 a
32.4 b
27.2 c
34.9 d
57.3 e
88.6 f
84.0 g
99.4 h
85.7 i
95.6 j
162.8 l
178.1 m 		0.0 a
46.8 b
41.7 c
48.9 d
70.2 e
86.7 f
95.7 g
93.1 h
97.2 i
106.9 j
130.6 l
152.4 m 		0.0 a
44.8 b
39.7 c
47.7 d
68.1 e
86.1 f
94.6 g
90.8 h
96.2 i
105.6 j
129.8 l
150.4 m 		  0.0 a
41.7 b
36.9 c
-272.6 d
63.2 e
87.5 f
90.9 g
93.3 h
92.2 i
101.7 j
136.0 l
159.3 m 		0.0 a
37.8 b
33.2 c
59.6 e
86.3 f
88.7 g
88.5 h
90.3 i
99.4 j
134.2 l
155.6 m 		0.0 a
41.9 b
37.5 c
42.3 d
66.6 e
85.7 f
89.3 g
89.8 h
91.4 i
100.6 j
129.6 l
149.7 m 		0.0 a
32.6 b
28.6 c
36.5 d
54.6 e
85.3 f
84.9 g
84.6 h
87.1 i
96.0 j
134.1 l
153.0 m 		0.0 a
39.8 b
34.6 c
42.8 d
62.5 e
87.4 f
92.4 g
90.9 h
94.0 i
103.1 j
133.7 l
157.0 m 		0.0 a
33.3 b
28.9 c
36.9 d
55.5 e
86.0 f
85.7 g
85.7 h
87.7 i
96.5 j
135.3 l
154.1 m 		0.0 a
39.1 b
35.2 c
43.2 d
60.5 e
87.1 f
93.9 g
91.0 h
96.4 i
103.9 j
135.2 l
159.4 m 		0.0 a
32.4 b
28.1 c
36.0 d
54.5 e
85.9 f
85.0 g
85.3 h
87.0 i
95.9 j
135.8 l
154.8 m 		0.0 a
33.3 b
28.9 c
36.9 d
55.5 e
86.0 f
85.7 g
85.7 h
87.7 i
96.5 j
135.3 l
154.1 m
density functional LSDA 0.0 a
157.1 b
153.1 c
156.4 d
198.4 e
96.3 f
198.2 g
159.8 h
200.7 i
213.5 j
93.0 l
161.8 m 		0.0 a
83.6 b
84.0 c
87.7 d
120.9 e
98.7 f
122.7 g
130.0 h
128.8 i
132.9 j
125.9 l
185.0 m 		0.0 a
83.6 b
84.0 c
87.7 d
120.9 e
98.7 f
122.7 g
130.0 h
128.8 i
132.9 j
125.9 l
185.0 m 		0.0 a
63.3 b
62.9 c
67.6 d
107.1 e
91.1 f
108.5 g
109.6 h
113.7 i
121.5 j
123.5 l
152.2 m 		0.0 a
74.2 b
74.3 c
79.3 d
118.1 e
88.0 f
115.3 g
102.6 h
120.7 i
128.7 j
96.1 l
127.5 m 		0.0 a
73.1 b
73.2 c
78.0 d
116.6 e
88.0 f
115.5 g
101.3 h
121.0 i
128.5 j
96.0 l
127.1 m 		0.0 a
69.2 b
69.0 c
73.9 d
109.2 e
86.1 f
112.2 g
96.7 h
117.5 i
124.9 j
97.4 l
125.3 m 		0.0 a
72.4 b
71.8 c
76.9 d
111.4 e
90.2 f
111.7 g
102.6 h
116.5 i
123.5 j
102.3 l
133.1 m 		0.0 a
68.0 b
68.0 c
72.6 d
107.3 e
88.6 f
109.9 g
97.7 h
115.1 i
121.7 j
100.4 l
129.2 m 		0.0 a
72.3 b
73.3 c
78.2 d
116.6 e
87.2 f
112.8 g
99.9 h
118.9 i
126.1 j
95.0 l
123.8 m 		  0.0 a
74.1 b
73.5 c
78.1 d
114.7 e
88.8 f
119.6 g
102.6 h
124.6 i
131.4 j
97.2 l
131.7 m 		0.0 a
64.9 b
65.0 c
69.8 d
104.8 e
88.4 f
108.4 g
94.3 h
113.9 i
120.7 j
100.3 l
126.5 m 		0.0 a
71.1 b
72.3 c
77.0 d
111.2 e
88.1 f
118.4 g
98.4 h
125.0 i
130.8 j
97.5 l
128.0 m 		  0.0 a
64.9 b
65.0 c
69.8 d
104.8 e
88.4 f
108.4 g
94.3 h
113.9 i
120.7 j
100.3 l
126.5 m
BLYP 0.0 a
109.6 c
145.5 e
84.6 f
148.5 g
142.9 h
148.8 i
163.6 j
118.7 l
176.6 m 		0.0 a
37.8 b
31.1 c
37.4 d
65.7 e
83.4 f
73.9 g
109.9 h
75.6 i
85.0 j
147.9 l
196.1 m 		0.0 a
37.8 b
31.1 c
37.4 d
65.7 e
83.4 f
73.9 g
109.9 h
75.6 i
85.0 j
148.0 l
196.1 m 		0.0 a
14.7 b
8.3 c
15.2 d
49.5 e
77.1 f
57.8 g
88.7 h
59.2 i
70.9 j
148.0 l
164.7 m 		0.0 a
24.4 b
18.5 c
25.5 d
59.3 e
75.1 f
63.4 g
83.1 h
65.0 i
76.9 j
124.7 l
143.1 m 		0.0 a
23.8 b
17.6 c
58.0 e
75.3 f
64.1 g
82.0 h
65.6 i
77.1 j
124.5 l
142.9 m 		0.0 a
17.9 b
11.5 c
18.5 d
48.9 e
73.2 f
59.7 g
76.3 h
60.8 i
72.3 j
126.2 l
141.2 m 		0.0 a
21.4 b
14.2 c
21.4 d
51.8 e
76.4 f
58.1 g
82.1 h
58.6 i
70.7 j
130.6 l
147.4 m 		0.0 a
18.2 b
11.2 c
48.4 e
75.4 f
57.3 g
77.8 h
58.1 i
69.7 j
128.9 l
144.1 m 		0.0 a
21.4 b
16.2 c
56.5 e
74.0 f
59.3 g
80.0 h
61.2 i
72.8 j
124.3 l
139.6 m 		  0.0 a
23.9 b
24.1 d
55.6 e
76.2 f
67.9 g
82.5 h
68.9 i
79.6 j
125.7 l
147.6 m 		0.0 a
13.7 d
43.9 e
74.5 f
129.4 l 		0.0 a
21.1 b
15.5 c
51.6 e
75.1 f
66.3 g
77.9 h
68.4 i
78.4 j
125.7 l
142.7 m 		  0.0 a
13.7 d
43.9 e
74.5 f
129.4 l
B1B95 0.0 a
143.3 b
136.4 c
176.1 e
88.0 f
178.5 g
147.9 h
179.1 i
193.7 j
94.7 l
154.4 m 		0.0 a
66.1 b
64.3 c
94.9 e
90.0 f
104.7 g
115.9 h
108.2 i
114.0 j
126.9 l
180.8 m 		0.0 a
66.1 b
64.3 c
94.9 e
90.0 f
104.7 g
115.9 h
108.2 i
114.0 j
126.9 l
180.8 m 		0.0 a
45.1 b
42.1 c
79.7 e
81.8 f
89.7 g
94.7 h
91.8 i
101.9 j
126.0 l
146.4 m 		0.0 a
57.4 b
54.7 c
91.4 e
80.2 f
98.0 g
87.5 h
100.2 i
110.3 j
97.6 l
120.4 m 		0.0 a
54.2 b
51.3 c
88.2 e
79.3 f
95.6 g
84.9 h
97.8 i
107.8 j
97.4 l
119.1 m 		0.0 a
49.4 b
46.7 c
52.9 d
80.9 e
77.7 f
92.7 g
80.7 h
94.9 i
104.4 j
99.1 l
118.6 m 		0.0 a
52.9 b
49.8 c
84.3 e
81.2 f
92.4 g
87.0 h
94.3 i
104.0 j
102.9 l
126.1 m 		0.0 a
49.0 b
46.3 c
80.6 e
79.8 f
90.8 g
82.2 h
92.9 i
102.3 j
101.0 l
122.3 m 		0.0 a
53.0 b
50.9 c
88.0 e
92.2 g
83.7 h
94.9 i
104.7 j
96.1 l
116.5 m 		  0.0 a
53.6 b
50.4 c
86.1 e
80.0 f
98.2 g
85.9 h
100.1 i
109.4 j
98.7 l
123.9 m 		0.0 a
48.7 b
46.0 c
80.4 e
80.6 f
91.6 g
80.8 h
94.0 i
103.2 j
101.1 l
120.8 m 		0.0 a
53.1 b
84.9 e
80.0 f
99.7 g
84.2 h
110.9 j
99.0 l
122.3 m 		  0.0 a
48.7 b
46.0 c
60.4 d
80.4 e
80.6 f
91.6 g
80.8 h
94.0 i
103.2 j
101.1 l
120.8 m
B3LYP 0.0 a
131.0 c
164.6 e
89.8 f
168.4 g
152.2 h
169.1 i
183.3 j
114.3 l
175.6 m 		0.0 a
50.8 c
50.8 d
76.5 e
88.5 f
87.4 g
115.1 h
89.9 i
98.1 j
147.0 l
196.5 m 		0.0 a
49.7 b
44.5 c
50.8 d
76.5 e
88.5 f
87.4 g
115.1 h
89.9 i
98.1 j
147.0 l
196.5 m 		0.0 a
28.0 b
22.7 c
29.5 d
61.3 e
81.9 f
72.9 g
94.8 h
74.8 i
85.7 j
147.0 l
165.1 m 		0.0 a
38.7 b
33.8 c
39.8 d
71.8 e
80.0 f
79.5 g
88.8 h
81.4 i
92.6 j
121.4 l
142.1 m 		0.0 a
37.7 b
32.6 c
39.6 d
70.3 e
80.0 f
79.7 g
87.3 h
81.7 i
92.4 j
121.1 l
141.5 m 		0.0 a
31.7 b
26.7 c
33.5 d
61.4 e
78.2 f
75.9 g
82.1 h
77.6 i
88.1 j
123.1 l
140.7 m 		0.0 a
34.8 b
29.1 c
36.2 d
64.1 e
81.4 f
74.2 g
88.0 h
75.4 i
86.4 j
127.5 l
147.3 m 		0.0 a
31.1 b
25.8 c
40.6 d
60.5 e
80.2 f
73.0 g
83.3 h
74.5 i
85.0 j
125.7 l
143.8 m 		0.0 a
34.6 b
30.6 c
68.4 e
78.8 f
74.3 g
85.2 h
76.7 i
87.4 j
121.0 l
138.6 m 		0.0 a
26.1 b
21.2 c
55.6 e
79.2 f
69.5 g
78.5 h
71.5 i
81.9 j
125.3 l
140.3 m 		0.0 a
36.8 b
31.2 c
38.2 d
67.3 e
81.0 f
82.5 g
87.9 h
84.1 i
94.0 j
122.9 l
146.6 m 		0.0 a
26.6 b
21.4 c
28.3 d
56.3 e
79.5 f
69.9 g
79.5 h
71.7 i
82.1 j
126.3 l
141.3 m 		0.0 a
33.6 b
29.4 c
36.3 d
63.3 e
80.1 f
81.0 g
84.1 h
83.8 i
92.8 j
123.6 l
143.5 m 		  0.0 a
26.6 b
21.4 c
28.3 d
56.3 e
79.5 f
69.9 g
79.5 h
71.7 i
82.1 j
126.3 l
141.3 m
B3LYPultrafine         0.0 a
38.6 b
33.8 c
71.8 e
80.0 f
79.5 g
88.7 h
81.4 i
92.6 j
121.4 l
142.1 m 		                     
B3PW91 0.0 a
151.0 b
142.9 c
146.0 d
177.1 e
90.6 f
179.6 g
153.8 h
180.0 i
195.1 j
104.1 l
166.0 m 		0.0 a
67.6 b
62.9 c
69.1 d
94.5 e
91.0 f
104.5 g
119.5 h
107.3 i
115.0 j
134.6 l
188.1 m 		0.0 a
67.5 b
62.9 c
69.1 d
94.5 e
91.0 f
104.5 g
119.5 h
107.3 i
115.0 j
134.6 l
188.1 m 		0.0 a
45.6 b
40.1 c
46.9 d
78.6 e
83.3 f
88.8 g
98.3 h
90.4 i
101.6 j
134.6 l
154.9 m 		0.0 a
56.4 b
51.2 c
58.1 d
89.2 e
81.2 f
95.3 g
91.3 h
97.0 i
108.4 j
107.3 l
129.8 m 		0.0 a
55.2 b
49.9 c
56.7 d
87.6 e
81.0 f
95.2 g
89.7 h
97.0 i
108.0 j
107.0 l
128.9 m 		0.0 a
50.6 b
45.5 c
52.1 d
80.5 e
79.7 f
92.7 g
85.5 h
94.3 i
104.9 j
108.6 l
128.4 m 		0.0 a
53.4 b
47.9 c
54.8 d
83.1 e
82.9 f
91.7 g
91.4 h
93.0 i
103.8 j
112.8 l
135.6 m 		0.0 a
49.5 b
44.4 c
59.0 d
79.5 e
81.6 f
90.1 g
86.8 h
91.7 i
102.1 j
111.0 l
131.8 m 		0.0 a
53.0 b
48.5 c
86.5 e
80.2 f
91.1 g
88.4 h
93.4 i
104.3 j
106.7 l
127.1 m 		  0.0 a
54.7 b
48.8 c
55.6 d
85.3 e
82.1 f
97.7 g
90.8 h
99.2 i
109.6 j
108.8 l
134.0 m 		0.0 a
46.5 b
41.3 c
48.0 d
76.9 e
81.2 f
87.7 g
84.0 h
89.5 i
100.1 j
111.5 l
129.8 m 		0.0 a
52.4 b
48.2 c
82.8 e
81.6 f
97.3 g
88.3 h
99.9 i
109.2 j
109.5 l
132.1 m 		  0.0 a
46.5 b
41.3 c
48.0 d
76.9 e
81.2 f
87.7 g
84.0 h
89.5 i
100.1 j
111.5 l
129.8 m
mPW1PW91 0.0 a
158.1 b
150.5 c
153.6 d
184.4 e
92.6 f
187.4 g
157.4 h
188.2 i
202.7 j
102.1 l
166.1 m 		0.0 a
72.9 b
69.5 c
75.4 d
95.5 e
93.1 f
111.2 g
122.3 h
114.6 i
121.3 j
133.1 l
188.7 m 		0.0 a
83.8 b
75.8 c
80.4 d
100.5 e
93.3 f
111.6 g
122.6 h
115.0 i
121.7 j
133.2 l
188.9 m 		0.0 a
51.3 b
46.7 c
84.5 e
85.5 f
95.8 g
101.3 h
97.9 i
108.3 j
133.4 l
155.5 m 		0.0 a
62.0 b
57.7 c
64.4 d
90.2 e
83.1 f
102.1 g
93.9 h
104.3 i
114.8 j
105.5 l
129.9 m 		0.0 a
60.6 b
56.2 c
62.8 d
88.5 e
82.8 f
101.9 g
92.2 h
104.1 i
114.3 j
105.1 l
128.9 m 		0.0 a
55.6 b
51.5 c
58.0 d
81.1 e
81.4 f
99.1 g
87.9 h
101.2 i
111.1 j
106.9 l
128.6 m 		0.0 a
58.8 b
54.2 c
60.9 d
84.2 e
84.7 f
98.4 g
94.1 h
100.2 i
110.3 j
110.9 l
135.8 m 		0.0 a
54.7 b
50.4 c
84.8 e
83.2 f
96.4 g
89.3 h
98.6 i
108.3 j
109.1 l
131.9 m 		0.0 a
58.3 b
54.6 c
91.8 e
82.1 f
97.6 g
90.9 h
100.3 i
110.5 j
104.8 l
127.1 m 		  0.0 a
59.7 b
54.8 c
61.4 d
85.9 e
83.9 f
103.9 g
93.3 h
105.9 i
115.7 j
107.0 l
134.2 m 		0.0 a
47.1 b
42.9 c
53.9 d
77.8 e
83.0 f
89.7 g
82.1 h
92.0 i
101.9 j
109.7 l
125.6 m 		0.0 a
57.4 b
54.0 c
87.8 e
83.2 f
103.3 g
90.8 h
106.4 i
115.0 j
107.9 l
132.5 m 		  0.0 a
47.1 b
42.9 c
53.9 d
77.8 e
83.0 f
89.7 g
82.1 h
92.0 i
101.9 j
109.7 l
125.6 m
PBEPBE 0.0 a
139.3 b
129.8 c
134.2 d
167.9 e
87.9 f
169.5 g
147.5 h
170.2 i
184.9 j
103.6 l
164.2 m 		0.0 a
65.3 c
94.1 e
88.7 f
100.9 g
118.0 h
104.1 i
111.5 j
130.4 l
186.0 m 		0.0 a
64.2 b
59.8 c
65.3 d
94.2 e
88.7 f
101.0 g
118.1 h
104.2 i
111.5 j
130.4 l
186.0 m 		0.0 a
40.0 b
34.9 c
76.4 e
81.0 f
82.6 g
95.5 h
84.9 i
95.5 j
130.7 l
152.2 m 		0.0 a
50.3 b
45.5 c
86.8 e
78.6 f
88.6 g
88.5 h
91.0 i
102.0 j
104.8 l
127.3 m 		0.0 a
49.3 b
44.4 c
85.3 e
78.5 f
88.9 g
87.0 h
91.2 i
101.8 j
104.5 l
126.7 m 		0.0 a
44.5 b
39.6 c
77.4 e
76.7 f
85.5 g
82.2 h
87.6 i
98.1 j
106.0 l
125.3 m 		0.0 a
48.3 b
42.7 c
80.9 e
80.0 f
85.2 g
88.5 h
86.9 i
97.6 j
109.7 l
132.2 m 		0.0 a
44.5 b
39.4 c
77.2 e
78.7 f
83.8 g
83.9 h
85.9 i
96.1 j
108.0 l
128.6 m 		0.0 a
47.8 b
43.9 c
84.7 e
77.5 f
85.8 g
85.7 h
88.6 i
99.1 j
103.7 l
124.1 m 		0.0 a
40.5 b
36.0 c
73.3 e
77.6 f
80.9 g
79.4 h
83.3 i
93.6 j
107.0 l
124.9 m 		0.0 a
49.4 b
43.8 c
83.1 e
79.3 f
92.2 g
87.9 h
94.1 i
104.0 j
105.5 l
131.2 m 		0.0 a
41.3 b
36.3 c
74.4 e
78.3 f
81.5 g
80.8 h
83.8 i
94.1 j
108.4 l
126.5 m 		0.0 a
46.8 b
42.7 c
58.4 d
79.8 e
78.1 f
91.0 g
84.2 h
94.1 i
103.1 j
105.7 l
127.7 m 		  0.0 a
41.3 b
36.3 c
51.9 d
74.4 e
78.3 f
81.5 g
80.8 h
83.8 i
94.1 j
108.4 l
126.5 m
PBEPBEultrafine         0.0 a
50.3 b
45.5 c
86.7 e
78.5 f
88.6 g
88.5 h
90.9 i
102.0 j
104.8 l
127.3 m 		                     
Moller Plesset perturbation MP2FC 0.0 a
129.1 b
126.7 c
127.3 d
152.7 e
98.9 f
167.8 g
161.9 h
169.8 i
183.6 j
138.2 l
205.0 m 		0.0 a
54.6 c
54.6 d
71.2 e
94.7 f
89.0 g
119.5 h
97.1 i
103.0 j
159.5 l
206.5 m 		0.0 a
47.3 b
48.3 c
54.6 d
71.2 e
94.7 f
89.0 g
119.5 h
97.1 i
103.0 j
159.5 l
206.5 m 		0.0 a
29.6 b
30.4 c
37.2 d
59.4 e
88.9 f
78.5 g
100.9 h
86.2 i
95.5 j
158.6 l
174.7 m 		  0.0 a
57.3 b
57.5 c
64.2 d
87.7 e
90.6 f
107.1 g
94.1 h
113.0 i
121.0 j
113.4 l
137.4 m 		0.0 a
49.4 b
50.6 c
56.8 d
77.1 e
88.7 f
102.7 g
86.8 h
108.7 i
117.1 j
115.4 l
136.6 m 		0.0 a
58.2 b
58.7 c
65.2 d
86.0 e
90.8 f
105.8 g
95.8 h
111.2 i
118.7 j
115.5 l 		0.0 a
56.7 b
57.9 c
85.3 e
90.3 f
105.8 g
93.4 h
111.5 i
118.4 j
113.7 l
141.0 m 		0.0 a
58.6 b
60.9 c
92.5 e
88.5 f
105.6 g
94.5 h
119.0 j
107.2 l
137.0 m 		  0.0 a
55.3 b
56.0 c
62.4 d
85.5 e
90.7 f
108.7 g
96.4 h
114.4 i
121.3 j
115.1 l
146.4 m 		0.0 a
58.3 d
82.2 e
89.8 f
112.0 l
NC
NC
NC
NC		   0.0 a
58.3 d
82.2 e
89.8 f
112.0 l
MP2FU   0.0 a
54.8 d
71.5 e
94.8 f
159.3 l
  d
  e
  f
  l 		0.0 a
37.4 d
59.6 e
89.0 f
158.2 l 		0.0 a
57.8 b
57.7 c
64.6 d
88.4 e
89.9 f
105.9 g
94.1 h
111.7 i
120.1 j
112.6 l
136.5 m 		0.0 a
57.7 b
58.1 c
64.9 d
88.4 e
90.6 f
107.0 g
93.9 h
113.1 i
121.0 j
112.4 l
136.6 m 		0.0 a
49.6 b
51.1 c
57.3 d
77.8 e
88.6 f
102.6 g
86.6 h
108.7 i
117.1 j
114.5 l
135.6 m 		0.0 a
59.1 b
59.7 c
66.2 d
87.2 e
91.0 f
106.3 g
95.6 h
111.9 i
114.3 l
141.1 m 		0.0 a
57.6 b
59.0 c
70.1 d
86.6 e
90.4 f
106.4 g
93.2 h
112.2 i
119.1 j
112.3 l
139.5 m 		    0.0 a
62.6 d
85.9 e
90.6 f
114.6 l 		0.0 a
58.7 d
83.5 e
89.9 f 		    0.0 a
58.7 d
83.5 e
89.9 f
MP3         0.0 a
55.3 b
54.0 c
82.5 e
89.3 f
104.2 g
95.6 h
108.3 i
115.7 j
119.5 l
144.1 m 		                     
MP4  
NC
NC		    
NC		                      
Configuration interaction CID  
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
63.6 c
63.5 d
84.7 e
88.7 f
105.9 g
95.4 h
109.5 i
118.1 j
118.4 l
141.9 m
NC
NC
NC
NC		                
CISD  
NC
NC
NC
NC
NC
NC
NC
NC		 0.0 a
62.7 d
83.8 e
88.6 f
105.2 g
95.4 h
108.7 i
117.3 j
119.1 l
142.8 m
NC		  
NC
NC		                
Quadratic configuration interaction QCISD   0.0 a
48.2 d
62.4 e
90.5 f
163.1 l 		0.0 a
48.2 d
62.4 e
90.5 f
163.1 l 		0.0 a
30.4 d
49.7 e
84.9 f
163.3 l 		0.0 a
50.3 b
48.9 c
55.8 d
75.8 e
86.9 f
122.8 l 		0.0 a
49.9 b
49.1 c
55.8 d
75.7 e
87.6 f
99.3 g
110.7 j
122.4 l
147.3 m 		0.0 a
43.3 b
43.2 c
49.6 d
66.6 e
85.8 f
95.5 g
123.9 l
146.3 m 		0.0 a
57.9 d
75.1 e
87.8 f
124.5 l 		0.0 a
50.4 b
50.3 c
98.3 g
150.0 m 		    0.0 a
87.4 f
124.0 l 		       
Coupled Cluster CCD   0.0 a
51.1 d
65.2 e
161.6 l 		0.0 a
51.1 d
65.2 e
90.9 f
161.6 l 		0.0 a
33.7 d
53.1 e
85.2 f
161.2 l 		0.0 a
53.4 b
51.9 c
58.9 d
78.9 e
87.3 f
94.8 h
105.3 i
112.7 j
120.3 l
144.5 m 		0.0 a
59.3 d
79.1 e
88.2 f
119.9 l 		0.0 a
69.6 e
86.5 f
121.7 l 		0.0 a
60.1 d
77.3 e
88.2 f
122.3 l 		      0.0 a
87.8 f
121.7 l 		       
CCSD        
NC		                      
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
44.3 b
39.5 c
47.0 d
69.8 e
88.8 f
114.8 g
103.9 h
113.7 i
125.0 j
151.9 l
183.9 m 		0.0 a
59.7 b
54.9 c
62.8 d
82.8 e
89.6 f
125.7 g
99.3 h
124.5 i
136.1 j
120.8 l
162.2 m 		0.0 a
38.7 b
35.4 c
42.7 d
63.2 e
85.2 f
93.9 g
103.9 h
95.6 i
105.2 j
158.3 l
184.3 m 		0.0 a
46.7 b
43.2 c
50.9 d
68.1 e
85.9 f
97.6 g
97.6 h
99.2 i
108.9 j
133.7 l
164.3 m 		0.0 a
33.0 b
30.2 c
37.0 d
58.7 e
84.3 f
89.3 g
103.8 h
91.9 i
101.4 j
163.4 l
183.6 m 		0.0 a
33.4 b
30.8 c
37.5 d
59.2 e
84.1 f
89.5 g
104.0 h
92.1 i
101.6 j
163.1 l
183.5 m
density functional B1B95 0.0 a
61.7 b
57.9 c
64.2 d
96.8 e
80.6 f
119.9 g
96.0 h
119.2 i
130.8 j
107.1 l
142.4 m 		0.0 a
73.5 b
70.5 c
77.0 d
108.4 e
80.9 f
127.9 g
90.5 h
127.4 i
139.3 j
80.8 l
121.2 m 		       
B3LYP 0.0 a
38.8 b
34.1 c
40.9 d
72.7 e
80.0 f
99.8 g
96.8 h
99.6 i
111.2 j
132.4 l
168.0 m 		0.0 a
49.2 b
44.9 c
51.8 d
82.4 e
81.2 f
106.1 g
92.2 h
106.1 i
118.3 j
110.4 l
149.9 m 		0.0 a
32.8 b
29.3 c
35.9 d
64.9 e
78.2 f
81.8 g
98.4 h
83.4 i
94.0 j
142.1 l
171.6 m 		0.0 a
39.1 b
35.7 c
42.5 d
69.7 e
79.6 f
82.7 g
92.5 h
84.3 i
95.3 j
123.2 l
153.7 m 		0.0 a
28.0 b
26.3 c
32.0 d
63.1 e
75.0 f
78.3 g
96.6 h
81.9 i
92.7 j
142.4 l
166.0 m 		0.0 a
27.8 b
26.1 c
31.8 d
62.9 e
74.9 f
78.2 g
96.4 h
81.7 i
92.6 j
142.3 l
165.7 m
Moller Plesset perturbation MP2FC 0.0 a
36.7 b
39.7 c
46.4 d
69.7 e
85.7 f
101.0 g
98.7 h
109.4 i
116.7 j
145.9 l
174.3 m 		0.0 a
67.6 b
69.4 c
76.0 d
100.1 e
89.1 f
130.9 g
96.9 h
136.6 i
144.5 j
101.7 l
143.0 m 		0.0 a
31.2 b
35.8 c
41.9 d
61.6 e
85.5 f
86.0 g
97.9 h
94.4 i
101.9 j
149.7 l
175.3 m 		0.0 a
56.6 b
60.4 c
66.5 d
86.4 e
88.2 f
108.9 g
95.8 h
115.6 i
123.3 j
112.6 l
146.1 m 		0.0 a
27.7 b
32.2 c
37.5 d
57.5 e
87.3 f
80.9 g
99.9 h
88.7 i
95.6 j
157.8 l
179.8 m 		0.0 a
27.7 b
32.4 c
37.7 d
57.6 e
87.0 f
80.7 g
100.0 h
88.7 i
95.6 j
157.6 l
180.0 m
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
57.0 b
57.7 c
70.2 d
2355.7 e
90.2 f
108.7 g
96.3 h
114.5 i
121.7 j
113.1 l
144.0 m 		0.0 a
51.0 b
53.4 c
531.6 e
89.7 f
101.8 g
89.6 h
626.2 i
114.7 j
111.0 l
138.9 m 		  0.0 a
51.0 b
53.4 c
531.6 e
89.7 f
101.8 g
89.6 h
626.2 i
114.7 j
111.0 l
138.9 m
MP2FC// B3LYP/6-31G*   0.0 a
55.6 b
56.1 c
85.6 e
90.8 f
109.1 g
95.7 h
114.8 i
121.8 j
113.7 l
144.6 m 		     
MP2FC// MP2FC/6-31G*  
NC		   0.0 a
47.4 b
51.6 c
78.3 e
89.0 f
106.0 g
93.3 h
114.4 i
119.0 j
116.9 l
149.3 m 		 
MP4// HF/6-31G*   0.0 a
51.5 b
51.1 c
77.8 e
87.1 f
102.7 g
97.0 h
107.2 i
113.8 j
121.6 l
152.7 m 		     
Coupled Cluster CCSD// HF/6-31G*   0.0 a
50.5 b
49.9 c
61.7 d
76.2 e
87.1 f
102.1 g
96.8 h
106.5 i
112.9 j
122.5 l
153.6 m 		0.0 a
121.0 l
148.8 m 		  0.0 a
121.0 l
148.8 m
CCSD(T)// HF/6-31G*   0.0 a
48.1 b
48.2 c
60.4 d
75.8 e
87.3 f
100.4 g
97.4 h
105.4 i
111.8 j
123.4 l
155.5 m 		0.0 a
121.1 l
150.2 m 		  0.0 a
121.1 l
150.2 m
CCSD(T)//B3LYP/6-31G(2df,p)    
NC
NC		  
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.