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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
93.3 i
32.8 l
G2MP2
0.0 b
118.4 d
56.0 e
94.0 i
34.0 l
G2
0.0 b
118.6 d
55.8 e
93.6 i
33.9 l
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
93.3 i
80.9 j
79.5 k
33.1 l
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
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
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 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 		43.5 a
0.0 b
151.8 c
131.3 d
66.5 e
102.9 f
92.3 g
91.1 h
103.3 i
91.2 j
85.5 k
44.9 l
37.7 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
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
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
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
38.4 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
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
73.0 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 		    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
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
70.3 m 		  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
65.0 m 		                   
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 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
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
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
12.5 m 		    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
20.4 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
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
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
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
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
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
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
49.0 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
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
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
46.9 m 		    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
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
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 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
36.0 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
29.7 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
36.6 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
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
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
29.9 m 		  28.4 a
0.0 b
139.9 c
123.7 d
57.7 e
84.0 f
71.2 h
22.7 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
141.9 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
54.9 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
44.6 m 		    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
51.8 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
149.4 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
71.7 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
76.7 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
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
60.5 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
58.9 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
54.0 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
57.0 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
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
50.7 m 		    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
57.5 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
50.1 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         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
49.5 m 		                       
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
130.1 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
61.7 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
61.7 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
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
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
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
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
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
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
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 		  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
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
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
41.6 m 		                       
HSEh1PBE         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
53.5 m 		                       
Moller Plesset perturbation MP2FC 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
122.9 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 		53.8 a
0.0 b
136.4 c
114.0 d
83.8 e
115.7 f
106.3 g
100.9 h
105.0 i
92.1 j
88.6 k
52.8 m 		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 		45.4 a
0.0 b
135.8 c
115.9 d
73.2 e
112.5 f
103.2 g
97.3 h
104.8 i
84.7 j
87.4 k
52.1 l
46.0 m 		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
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
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
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
58.2 l
51.8 m
0.0 b
112.5 d
78.4 e
102.1 i
88.6 k
54.2 l
NC
NC
NC
NC
NC		  
0.0 b
112.5 d
78.4 e
88.6 k
54.2 l
MP2FU  
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 		54.2 a
0.0 b
135.8 c
113.1 d
84.5 e
115.8 f
106.5 g
100.9 h
105.2 i
92.0 j
88.7 k
60.3 l
53.4 m 		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 		53.9 a
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
65.8 l
54.6 m 		     
0.0 b
115.0 d
82.0 e
108.1 i
89.4 k
58.3 l
0.0 b
79.7 e
103.9 i
88.7 k
54.7 l 		   
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
49.8 m 		                       
MP4  
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
107.6 i
90.2 j
83.3 k
38.3 m 		  34.3 a
0.0 b
142.0 c
123.2 d
62.7 e
94.7 f
84.4 g
81.2 h
103.5 i
83.1 j
81.7 k
31.2 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
58.6 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 		     
0.0 b
124.5 d
110.9 i
86.1 k 		       
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
0.0 b
122.8 d
73.5 e
106.2 i
86.8 k
55.6 l 		       
0.0 b
122.3 d
113.3 i
86.6 k 		       
CCSD        
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
38.7 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 MP2FC 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.