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

Isomers of C5H8

17 10 10 15 39
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 311751 Bicyclo[1.1.1]pentane   sketch of Bicyclo[1.1.1]pentane
f C5H8 591935 1,4-Pentadiene 63.4 sketch of 1,4-Pentadiene
g C5H8 591957 1,2-Pentadiene 102.3 sketch of 1,2-Pentadiene
h C5H8 591968 2,3-Pentadiene 94.4 sketch of 2,3-Pentadiene
i C5H8 598254 1,2-Butadiene, 3-methyl- 89.8 sketch of 1,2-Butadiene, 3-methyl-
j C5H8 627190 1-pentyne   sketch of 1-pentyne
k CH3CCCH2CH3 627214 2-Pentyne   sketch of 2-Pentyne
l C5H8 693867 Ethenylcyclopropane   sketch of Ethenylcyclopropane
m C5H8 1120565 Cyclobutane, methylene- 86.7 sketch of Cyclobutane, methylene-
n C5H8 1574410 1,3-Pentadiene, (Z)- 44.8 sketch of 1,3-Pentadiene, (Z)-
o 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 f
81.2 l
G2MP2
0.0 b
118.4 d
56.0 f
79.4 l
G2
NC
NC
G3
NC
NC
G3B3 27.2 a
0.0 b
143.7 c
121.2 d
166.9 e
55.5 f
87.9 g
74.3 i
93.0 j
80.9 l
79.9 m
34.6 n
G4
NC
NC
NC
CBS-Q
NC
NC
NC
NC

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 daug-cc-pVTZ
hartree fock HF
0.0 b
176.3 c
113.5 d
158.1 e
195.0 f
215.6 g
201.3 h
200.6 i
159.6 j
169.3 l
99.1 m
169.1 n
169.1 o

0.0 b
206.8 c
161.2 d
200.2 e
67.2 f
98.5 g
90.9 h
88.1 i
91.0 j
115.3 l
93.5 m
50.1 n
42.5 o
47.4 a
0.0 b
206.8 c
161.2 d
200.2 e
67.2 f
98.5 g
90.9 h
88.1 i
91.0 j
115.3 l
93.5 m
50.1 n
42.5 o
29.3 a
0.0 b
177.7 c
163.6 d
228.1 e
53.8 f
91.6 g
80.9 h
79.5 i
95.6 j
97.7 l
87.2 m
31.1 n
23.4 o
43.5 a
0.0 b
151.8 c
131.3 d
190.0 e
66.6 f
102.9 g
92.3 h
91.1 i
103.3 j
91.2 l
85.5 m
45.7 n
37.7 o
41.6 a
0.0 b
149.8 c
130.5 d
189.5 e
64.5 f
101.6 g
91.3 h
90.0 i
103.1 j
88.9 l
84.9 m
43.8 n
35.8 o
34.1 a
0.0 b
152.0 c
133.9 d
193.7 e
54.6 f
97.6 g
87.9 h
86.4 i
98.5 j
84.4 l
83.5 m
36.7 n
29.0 o
38.4 a
0.0 b
158.6 c
136.6 d
195.2 e
59.5 f
97.6 g
87.3 h
86.2 i
94.9 j
91.3 l
86.3 m
40.9 n
32.8 o
34.5 a
0.0 b
154.9 c
134.8 d
193.7 e
55.9 f
95.3 g
85.4 h
84.0 i
93.1 j
86.5 l
85.1 m
37.2 n
29.2 o
38.7 a
0.0 b
149.1 c
130.3 d
188.3 e
63.0 f
96.6 g
86.6 h
84.7 i
96.9 j
87.9 l
84.5 m
42.0 n
33.6 o
29.4 a
0.0 b
152.3 c
134.7 d
195.1 e
51.0 f
91.9 g
82.2 h
80.3 i
84.1 m
32.6 n
24.7 o
31.5 a
0.0 b
158.7 c
138.3 d
197.3 e
51.8 f
92.7 g
83.1 h
81.4 i
89.5 j
85.9 l
84.4 m
34.4 n
26.6 o
36.5 a
0.0 b
156.2 c
134.3 d
192.5 e
58.8 f
99.1 g
89.1 h
87.8 i
102.2 j
88.9 l
86.1 m
38.9 n
30.6 o
30.1 a
0.0 b
153.4 c
136.0 d
196.8 e
52.0 f
92.5 g
82.8 h
81.2 i
91.8 j
83.7 l
84.8 m
33.0 n
25.0 o
36.0 a
0.0 b
158.7 c
135.9 d
194.2 e
56.9 f
99.8 g
91.5 h
89.3 i
101.5 j
89.0 l
85.9 m
39.3 n
31.3 o
29.2 a
0.0 b
154.1 c
136.5 d
197.2 e
50.9 f
91.8 g
82.2 h
80.5 i
83.4 l
84.7 m
32.1 n
24.2 o
30.1 a
0.0 b
153.4 c
136.0 d
52.0 f
92.5 g
82.8 h
81.2 i
84.8 m
33.0 n
25.0 o
29.1 a
0.0 b
154.0 c
136.5 d
50.8 f
91.8 g
82.1 h
80.4 i
91.0 j
83.2 l
84.7 m
38.4 n
24.1 o
density functional LSDA
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
NC
NC
NC
NC
NC
NC
 
BLYP
0.0 b
176.5 c
120.1 d
157.5 e
142.0 f
159.5 g
143.9 h
143.7 i
162.4 j
141.3 l
83.8 m
106.0 n
106.0 o
34.7 a
0.0 b
195.1 c
148.6 d
182.9 e
62.3 f
80.9 g
70.9 h
69.2 i
97.4 j
108.0 l
81.7 m
33.9 n
27.5 o
34.7 a
0.0 b
195.1 c
148.6 d
182.9 e
62.3 f
80.9 g
70.9 h
69.2 i
97.4 j
108.0 l
81.7 m
33.9 n
27.5 o
11.6 a
0.0 b
164.0 c
148.7 d
205.2 e
46.0 f
66.8 g
54.4 h
53.2 i
94.1 j
86.9 l
75.7 m
11.6 n
4.6 o
21.2 a
0.0 b
142.4 c
125.3 d
177.9 e
55.7 f
72.9 g
60.1 h
58.8 i
101.1 j
81.2 l
74.0 m
29.9 n
14.7 o
20.6 a
0.0 b
142.2 c
125.2 d
177.8 e
54.4 f
73.0 g
60.8 h
59.5 i
101.2 j
80.0 l
74.0 m
20.9 n
13.8 o
14.7 a
0.0 b
140.5 c
126.8 d
181.2 e
45.3 f
68.2 g
56.0 h
55.0 i
93.8 j
74.4 l
71.9 m
14.7 n
7.7 o
18.3 a
0.0 b
146.7 c
131.3 d
188.6 e
48.2 f
66.6 g
53.8 h
53.4 i
88.0 j
80.2 l
75.1 m
17.6 n
10.4 o
15.0 a
0.0 b
143.4 c
129.5 d
186.9 e
44.9 f
65.5 g
53.3 h
52.6 i
87.3 j
75.9 l
74.1 m
14.4 n
7.5 o
18.3 a
0.0 b
138.9 c
125.0 d
179.3 e
68.7 g
56.5 h
54.7 i
95.2 j
78.1 l
72.9 m
19.6 n
12.5 o
 
NC
NC
NC
NC
20.8 a
0.0 b
146.7 c
126.3 d
179.8 e
52.0 f
75.4 g
63.2 i
101.9 j
80.5 l
74.9 m
20.3 n

0.0 b
130.1 d
189.4 e
40.5 f
85.3 j
71.8 l
73.3 m
10.0 n
18.2 a
0.0 b
142.1 c
126.4 d
183.7 e
48.2 f
74.2 g
63.5 h
61.6 i
74.0 m
11.9 o
 
0.0 b
130.1 d
40.5 f
73.3 m
10.0 n
 
B1B95 140.0 a
0.0 b
154.2 c
95.9 d
120.2 e
172.4 f
189.6 g
174.2 h
173.6 i
179.9 j
144.5 l
86.9 m
137.9 n
132.5 o
62.8 a
0.0 b
179.9 c
127.6 d
152.0 e
91.3 f
109.9 g
103.3 h
99.9 i
125.5 j
117.3 l
88.7 m
69.8 n
60.4 o
62.8 a
0.0 b
179.9 c
127.6 d
152.0 e
91.3 f
109.9 g
103.3 h
99.9 i
125.5 j
117.3 l
88.7 m
69.8 n
60.4 o
41.2 a
0.0 b
145.8 c
126.6 d
176.1 e
76.1 f
98.0 g
86.9 h
84.9 i
125.3 j
97.8 l
80.4 m
50.3 n
38.2 o
53.4 a
0.0 b
119.6 c
98.2 d
139.2 e
87.7 f
106.2 g
95.2 h
93.2 i
127.7 j
85.4 l
79.1 m
57.1 n
50.7 o
50.2 a
0.0 b
118.4 c
98.0 d
170.3 e
84.5 f
103.7 g
92.9 h
90.8 i
158.9 j
116.5 l
78.2 m
88.2 n
47.3 o
45.4 a
0.0 b
117.9 c
99.7 d
144.1 e
77.2 f
100.3 g
89.9 h
87.9 i
124.9 j
81.7 l
76.5 m
53.1 n
42.7 o
49.2 a
0.0 b
125.3 c
103.4 d
149.0 e
80.5 f
99.9 g
89.3 h
87.5 i
121.3 j
88.5 l
80.0 m
57.1 n
45.8 o
45.2 a
0.0 b
121.5 c
101.6 d
147.2 e
76.9 f
98.1 g
87.9 h
85.8 i
120.2 j
83.8 l
78.6 m
53.3 n
42.3 o
49.3 a
0.0 b
115.7 c
96.7 d
139.1 e
84.3 f
100.6 g
90.0 h
87.4 i
124.0 j
83.7 l
77.1 m
56.6 n
46.9 o
 
NC
NC
NC
NC
49.5 a
0.0 b
123.0 c
99.2 d
141.4 e
82.4 f
105.3 g
95.1 h
93.3 i
130.3 j
85.8 l
78.7 m
55.8 n
46.5 o
45.2 a
0.0 b
120.0 c
101.6 d
146.5 e
76.7 f
99.0 g
89.1 h
86.7 i
116.8 j
78.7 l
79.4 m
48.3 n
42.0 o
49.7 a
0.0 b
121.6 c
99.6 d
142.8 e
81.3 f
106.8 g
94.9 i
127.1 j
82.0 l
78.9 m
44.4 a
0.0 b
101.7 d
146.5 e
86.4 i
116.3 j
78.2 l
79.2 m
55.9 n
41.5 o
45.2 a
0.0 b
120.0 c
101.6 d
76.7 f
99.0 g
89.1 h
86.7 i
79.4 m
56.5 n
42.0 o
 
B3LYP
0.0 b
175.5 c
115.6 d
154.0 e
161.1 f
179.3 g
164.3 h
163.6 i
171.2 j
150.6 l
89.0 m
127.3 n
127.3 o

0.0 b
195.6 c
147.7 d
183.1 e
73.0 f
94.0 g
85.1 h
82.7 i
105.9 j
113.3 l
86.9 m
47.2 n
47.2 o
46.6 a
0.0 b
195.6 c
147.7 d
183.1 e
73.0 f
94.0 g
85.1 h
82.7 i
105.9 j
113.3 l
86.9 m
47.2 n
40.8 o
24.9 a
0.0 b
164.5 c
147.8 d
206.1 e
57.8 f
81.7 g
70.0 h
68.3 i
104.3 j
93.0 l
80.5 m
25.9 n
19.0 o
35.4 a
0.0 b
141.4 c
122.0 d
175.9 e
68.2 f
88.5 g
76.6 h
74.8 i
111.3 j
86.8 l
78.8 m
37.0 n
29.9 o
34.4 a
0.0 b
140.7 c
121.7 d
175.7 e
66.6 f
88.3 g
76.9 h
75.1 i
111.4 j
85.3 l
78.7 m
35.8 n
28.8 o
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
31.5 a
0.0 b
146.6 c
128.1 d
185.8 e
60.5 f
82.2 g
70.5 h
69.4 i
99.0 j
86.0 l
80.1 m
32.3 n
25.2 o
27.9 a
0.0 b
143.0 c
126.4 d
184.2 e
56.9 f
80.8 g
69.7 h
68.3 i
98.1 j
81.4 l
79.0 m
28.8 n
21.9 o
31.5 a
0.0 b
137.9 c
121.7 d
176.8 e
83.3 g
72.0 h
69.7 i
104.8 j
83.3 l
77.6 m
33.9 n
26.8 o
22.9 a
0.0 b
139.5 c
126.0 d
185.4 e
77.7 g
66.7 h
64.8 i
78.0 m
17.4 o
24.6 a
0.0 b
145.2 c
129.6 d
188.7 e
52.6 f
78.5 g
67.4 h
66.0 i
96.1 j
79.9 l
78.8 m
25.4 n
18.7 o
33.6 a
0.0 b
145.7 c
123.5 d
178.1 e
63.7 f
89.8 g
79.2 h
77.7 i
111.9 j
85.9 l
79.8 m
34.4 n
27.4 o
23.4 a
0.0 b
140.6 c
127.0 d
186.7 e
52.8 f
77.9 g
66.8 h
65.2 i
96.3 j
77.6 l
78.3 m
24.5 n
17.6 o
30.6 a
0.0 b
142.9 c
124.3 d
182.0 e
59.8 f
88.6 g
78.9 h
76.4 i
109.2 j
82.1 l
78.9 m
32.6 n
25.8 o
22.8 a
0.0 b
140.9 c
127.2 d
187.0 e
51.9 f
77.7 g
66.7 h
65.0 i
95.9 j
77.1 l
78.3 m
32.2 n
17.1 o
23.4 a
0.0 b
140.6 c
127.0 d
52.8 f
77.9 g
66.8 h
65.2 i
78.3 m
24.5 n
17.6 o
 
B3LYPultrafine  
NC
NC
    35.4 a
0.0 b
141.3 c
122.0 d
175.9 e
68.1 f
88.5 g
76.5 h
74.9 i
111.2 j
86.8 l
78.8 m
37.0 n
29.9 o

NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
     
NC
NC

NC
NC
23.4 a
0.0 b
140.5 c
127.0 d
186.7 e
52.7 f
77.9 g
65.3 i
77.5 l
24.5 n
17.5 o

NC
NC
22.7 a
0.0 b
140.8 c
127.2 d
187.0 e
51.8 f
77.7 g
66.6 h
65.1 i
95.8 j
77.0 l
78.2 m
23.8 n
17.0 o
   
B3PW91 146.9 a
0.0 b
165.8 c
105.5 d
140.5 e
173.5 f
191.0 g
175.1 h
174.8 i
183.7 j
152.1 l
89.6 m
139.2 n
139.1 o
64.3 a
0.0 b
187.2 c
135.2 d
165.0 e
91.0 f
110.9 g
102.4 h
99.8 i
123.5 j
117.6 l
89.5 m
65.4 n
59.1 o
64.3 a
0.0 b
187.2 c
135.2 d
165.0 e
91.0 f
110.9 g
102.4 h
99.8 i
123.5 j
117.6 l
89.5 m
65.4 n
59.1 o
42.4 a
0.0 b
154.3 c
135.3 d
189.0 e
75.1 f
97.4 g
85.6 h
84.1 i
120.4 j
96.5 l
82.0 m
43.1 n
36.3 o
53.1 a
0.0 b
129.1 c
108.0 d
157.3 e
85.5 f
104.2 g
92.1 h
90.5 i
127.3 j
89.3 l
79.9 m
54.3 n
47.3 o
51.8 a
0.0 b
128.2 c
107.6 d
157.1 e
83.9 f
103.8 g
92.1 h
90.5 i
127.3 j
87.7 l
79.8 m
52.8 n
45.9 o
47.2 a
0.0 b
127.7 c
109.2 d
159.9 e
76.8 f
100.7 g
89.4 h
87.9 i
122.7 j
83.5 l
78.4 m
48.2 n
41.5 o
50.1 a
0.0 b
134.8 c
113.4 d
165.4 e
79.4 f
99.6 g
88.1 h
86.9 i
117.7 j
89.4 l
81.6 m
50.8 n
43.9 o
46.2 a
0.0 b
131.1 c
111.6 d
163.7 e
75.8 f
97.9 g
86.8 h
85.3 i
116.8 j
84.7 l
80.3 m
47.1 n
40.4 o
49.7 a
0.0 b
126.4 c
107.4 d
157.6 e
100.1 g
88.5 h
86.4 i
121.7 j
86.4 l
79.0 m
51.7 n
44.6 o
 
NC
NC
NC
NC
51.4 a
0.0 b
133.2 c
109.4 d
159.1 e
81.6 f
105.4 g
94.2 h
92.9 i
128.6 j
88.8 l
80.8 m
51.8 n
44.9 o
43.2 a
0.0 b
129.1 c
112.2 d
166.3 e
73.3 f
95.9 g
84.6 h
83.0 i
115.4 j
82.0 l
80.0 m
44.2 n
37.4 o
49.3 a
0.0 b
131.4 c
110.1 d
162.2 e
79.1 f
104.9 g
94.9 h
92.5 i
80.4 m
44.3 o
  43.2 a
0.0 b
129.1 c
112.2 d
73.3 f
95.9 g
84.6 h
83.0 i
80.0 m
44.2 n
37.4 o
 
mPW1PW91 153.9 a
0.0 b
166.0 c
103.4 d
137.6 e
180.8 f
198.5 g
183.4 h
182.6 i
188.7 j
155.7 l
91.6 m
146.8 n
146.7 o
69.7 a
0.0 b
187.8 c
133.7 d
157.9 e
92.0 f
117.2 g
109.8 h
106.5 i
124.1 j
115.8 l
91.7 m
67.0 n
65.6 o
79.6 a
0.0 b
187.7 c
133.8 d
162.4 e
96.5 f
117.0 g
109.6 h
106.3 i
128.6 j
120.3 l
91.5 m
71.6 n
71.6 o
47.6 a
0.0 b
154.7 c
134.1 d
186.9 e
80.4 f
103.6 g
92.5 h
90.5 i
125.4 j
99.2 l
83.9 m
49.0 n
42.3 o
58.6 a
0.0 b
129.2 c
106.2 d
150.1 e
86.5 f
110.7 g
99.4 h
97.3 i
127.9 j
87.3 l
81.8 m
55.9 n
53.7 o
57.2 a
0.0 b
128.2 c
105.7 d
149.9 e
84.8 f
110.1 g
99.3 h
97.1 i
127.8 j
85.6 l
81.6 m
54.3 n
52.2 o
52.2 a
0.0 b
127.9 c
107.5 d
152.9 e
77.4 f
106.9 g
96.3 h
94.3 i
123.2 j
81.4 l
80.1 m
49.5 n
47.5 o
55.5 a
0.0 b
135.0 c
111.5 d
157.8 e
80.5 f
106.0 g
95.2 h
93.5 i
118.7 j
87.6 l
83.4 m
52.5 n
50.1 o
51.3 a
0.0 b
131.1 c
109.7 d
160.5 e
81.1 f
104.1 g
93.7 h
91.6 i
122.0 j
87.2 l
82.0 m
53.0 n
46.4 o
55.0 a
0.0 b
126.4 c
105.5 d
154.6 e
106.3 g
95.5 h
92.9 i
126.7 j
88.9 l
80.9 m
57.6 n
50.7 o
 
NC
NC
NC
NC
56.4 a
0.0 b
133.4 c
107.6 d
151.7 e
82.2 f
111.4 g
101.0 h
99.1 i
128.9 j
86.6 l
82.6 m
52.8 n
50.8 o
43.8 a
0.0 b
124.9 c
110.3 d
158.8 e
74.1 f
97.6 g
87.1 h
84.9 i
116.1 j
80.1 l
81.8 m
45.6 n
38.9 o
54.2 a
0.0 b
131.8 c
108.5 d
159.3 e
84.1 f
110.8 g
101.4 h
98.5 i
131.5 j
88.8 l
82.0 m
50.1 o

NC
NC
43.8 a
0.0 b
124.9 c
110.3 d
74.1 f
97.6 g
87.1 h
84.9 i
81.8 m
50.1 n
38.9 o
 
M06-2X
NC
NC
NC
NC

NC
NC
NC
61.3 a
0.0 b
179.4 c
134.1 d
166.9 e
87.3 f
107.6 g
103.6 h
102.8 i
115.6 j
112.1 l
92.7 m
71.1 n
61.2 o

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

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
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
137.3 e
164.3 f
180.7 g
165.3 h
164.6 i
185.3 j
145.9 l
86.9 m
126.2 n
126.1 o

0.0 b
185.0 c
131.1 d
156.3 e
90.6 f
107.3 g
99.3 h
96.2 i
125.2 j
116.1 l
87.2 m
61.6 n
61.7 o
60.9 a
0.0 b
185.0 c
131.1 d
156.3 e
90.6 f
107.3 g
99.3 h
96.2 i
125.2 j
116.1 l
87.2 m
61.6 n
56.0 o
36.8 a
0.0 b
151.5 c
131.4 d
180.6 e
72.9 f
91.4 g
80.0 h
78.0 i
119.7 j
93.6 l
79.6 m
37.4 n
31.1 o
47.0 a
0.0 b
126.5 c
105.4 d
150.7 e
83.1 f
97.8 g
86.1 h
83.9 i
126.9 j
86.5 l
77.4 m
48.1 n
41.6 o
46.0 a
0.0 b
125.9 c
105.1 d
150.6 e
81.6 f
97.6 g
86.4 h
84.2 i
126.9 j
85.0 l
77.3 m
46.9 n
40.5 o
41.2 a
0.0 b
124.6 c
106.6 d
153.6 e
73.7 f
93.8 g
82.7 h
80.7 i
121.0 j
80.2 l
75.5 m
42.0 n
35.6 o
45.0 a
0.0 b
131.4 c
110.3 d
158.9 e
77.2 f
93.3 g
81.9 h
80.4 i
116.8 j
86.4 l
78.8 m
45.4 n
38.8 o
41.2 a
0.0 b
127.9 c
108.6 d
157.2 e
73.6 f
91.9 g
80.9 h
79.0 i
116.1 j
81.9 l
77.4 m
41.8 n
35.5 o
44.6 a
0.0 b
123.4 c
104.3 d
150.9 e
94.9 g
83.8 h
81.1 i
122.4 j
83.7 l
76.3 m
46.5 n
40.0 o
 
NC
NC
NC
NC
46.1 a
0.0 b
130.4 c
106.1 d
151.8 e
79.4 f
99.8 g
89.2 h
87.4 i
128.3 j
85.8 l
78.1 m
46.3 n
39.9 o
38.0 a
0.0 b
125.8 c
109.0 d
159.4 e
70.8 f
89.8 g
78.9 h
76.7 i
114.6 j
78.9 l
77.1 m
38.9 n
32.5 o
43.7 a
0.0 b
127.0 c
106.4 d
155.3 e
76.2 f
98.8 g
89.1 h
86.2 i
125.7 j
82.2 l
77.0 m
54.4 n
39.0 o

NC
NC
38.0 a
0.0 b
125.8 c
109.0 d
70.8 f
89.8 g
78.9 h
76.7 i
77.1 m
47.9 n
32.5 o
 
PBEPBEultrafine  
NC
NC
    47.0 a
0.0 b
126.5 c
105.4 d
150.7 e
83.0 f
97.8 g
86.0 h
83.9 i
86.4 l
77.3 m
48.0 n
41.6 o

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
PBE1PBE
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
61.4 a
0.0 b
127.0 c
103.3 d
150.2 e
94.5 f
113.7 g
102.8 h
100.4 i
92.3 l
82.5 m
63.6 n
57.0 o

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
 
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC

NC
NC
   
HSEh1PBE
NC
NC
NC
NC
68.9 a
0.0 b
186.4 c
133.0 d
161.5 e
97.0 f
116.9 g
109.7 h
106.0 i
129.1 j
119.8 l
92.2 m
78.0 n
65.3 o

NC
NC
NC
NC

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

NC
NC
NC
NC
51.5 a
0.0 b
125.6 c
106.0 d
155.5 e
82.3 f
106.8 g
96.5 h
94.1 i
84.8 l
80.7 m
47.3 o

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC
47.0 a
0.0 b
126.7 c
108.5 d
160.9 e
78.5 f
101.7 g
91.5 h
88.9 i
120.6 j
83.0 l
81.9 m
57.9 n
42.9 o

NC
NC
NC

NC
NC
   
TPSSh  
NC
NC

NC
NC

NC
NC
46.9 a
0.0 b
123.7 c
103.6 d
144.8 e
80.4 f
99.6 g
88.0 h
86.4 i
124.3 j
83.6 l
77.5 m
56.2 n
41.6 o

NC
NC
41.0 a
0.0 b
122.5 c
104.8 d
147.2 e
71.4 f
96.2 g
85.2 h
83.9 i
119.6 j
77.7 l
75.9 m
50.7 n
35.8 o

NC
NC
  43.8 a
0.0 b
121.0 c
102.8 d
144.6 e
77.9 f
95.5 g
84.0 h
82.3 i
118.5 j
76.4 m
53.9 n
39.2 o
 
NC
NC

NC
NC
37.4 a
0.0 b
124.2 c
107.7 d
152.9 e
68.5 f
91.7 g
80.7 h
79.1 i
112.7 j
76.8 l
77.4 m
47.3 n
32.1 o

NC
NC

NC
NC
   
wB97X-D     65.0 a
0.0 b
188.0 c
134.9 d
164.9 e
89.9 f
113.0 g
108.2 h
103.0 i
119.4 j
117.8 l
88.4 m
73.9 n
64.0 o
  55.3 a
0.0 b
135.1 c
108.5 d
154.3 e
85.8 f
108.6 g
100.3 h
96.3 i
125.5 j
92.7 l
79.6 m
66.0 n
54.3 o
  48.9 a
0.0 b
134.3 c
110.2 d
157.2 e
76.4 f
104.6 g
97.0 h
92.9 i
120.3 j
86.9 l
78.1 m
60.0 n
48.0 o
  47.2 a
0.0 b
137.5 c
112.1 d
160.3 e
75.1 f
101.1 g
93.9 h
89.6 i
113.5 j
87.9 l
79.5 m
58.2 n
46.5 o
    45.4 a
0.0 b
139.3 c
115.0 d
164.6 e
72.1 f
99.3 g
91.8 h
87.8 i
111.7 j
86.8 l
79.5 m
56.1 n
44.3 o
48.9 a
0.0 b
134.3 c
110.2 d
167.6 e
76.4 f
104.6 g
97.0 h
92.9 i
120.3 j
86.9 l
78.1 m
60.0 n
48.0 o
44.0 a
0.0 b
135.3 c
112.3 d
162.3 e
72.1 f
98.9 g
91.3 h
87.1 i
112.0 j
84.7 l
79.1 m
55.6 n
43.0 o
  43.4 a
0.0 b
135.5 c
112.3 d
71.5 f
98.7 g
91.1 h
86.9 i
111.6 j
84.4 l
78.9 m
55.3 n
42.6 o
   
B97D3   40.5 a
0.0 b
198.8 c
148.1 d
180.2 e
70.8 f
91.7 g
85.6 h
81.2 i
109.8 j
113.0 l
87.0 m
50.9 n
38.0 o
    27.9 a
0.0 b
137.6 c
120.6 d
174.4 e
64.8 f
83.7 g
74.4 h
70.5 i
112.4 j
82.7 l
78.3 m
39.5 n
25.4 o
  22.1 a
0.0 b
136.2 c
122.0 d
177.2 e
55.6 f
80.2 g
71.3 h
67.6 i
107.0 j
76.7 l
76.7 m
33.8 n
19.5 o
  22.3 a
0.0 b
139.1 c
124.1 d
180.8 e
55.7 f
78.2 g
69.5 h
65.8 i
102.2 j
78.5 l
78.5 m
33.6 n
19.4 o
  17.7 a
0.0 b
134.8 c
123.2 d
181.4 e
51.0 f
74.8 g
66.1 h
62.0 i
99.3 j
73.4 l
77.2 m
29.7 n
15.2 o
19.0 a
0.0 b
142.6 c
127.9 d
185.7 e
51.5 f
75.3 g
66.6 h
63.0 i
99.3 j
77.5 l
78.3 m
30.3 n
16.1 o
  18.0 a
0.0 b
135.9 c
124.3 d
182.9 e
51.6 f
74.6 g
65.8 h
62.1 i
99.3 j
74.4 l
77.4 m
29.6 n
15.1 o
  17.4 a
0.0 b
136.0 c
124.5 d
183.3 e
50.8 f
74.4 g
65.7 h
61.9 i
98.9 j
73.9 l
77.4 m
29.2 n
14.8 o
   
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 124.8 a
0.0 b
204.9 c
139.4 d
169.2 e
148.9 f
179.3 g
164.7 h
162.8 i
87.0 j
160.2 l
97.9 m
122.7 n
122.7 o

0.0 b
205.8 c
160.1 d
185.4 e
67.6 f
98.7 g
92.0 h
84.1 i
68.7 j
117.6 l
93.2 m
50.6 n
50.6 o
43.9 a
0.0 b
205.8 c
160.1 d
185.4 e
67.6 f
98.7 g
92.0 h
84.1 i
68.7 j
117.6 l
93.2 m
50.6 n
44.3 o
26.2 a
0.0 b
174.4 c
159.3 d
209.0 e
55.6 f
91.2 g
80.9 h
73.6 i
70.9 j
99.0 l
87.5 m
32.9 n
26.3 o
53.8 a
0.0 b
136.4 c
114.0 d
159.9 e
83.8 f
115.7 g
106.3 h
100.9 i
105.0 j
92.1 l
88.6 m
64.1 n
52.8 o
53.6 a
0.0 b
136.6 c
113.9 d
157.1 e
83.8 f
116.6 g
107.7 h
102.1 i
107.0 j
92.0 l
89.3 m
59.9 n
53.2 o

NC
NC
NC
NC
54.5 a
0.0 b
141.6 c
115.9 d
158.7 e
82.1 f
114.4 g
105.9 h
100.7 i
101.0 j
93.6 l
89.5 m
65.5 n
54.4 o
52.9 a
0.0 b
140.1 c
114.1 d
152.8 e
81.4 f
114.0 g
106.2 h
100.7 i
101.5 j
91.3 l
89.0 m
59.6 n
53.5 o
55.1 a
0.0 b
136.1 c
107.6 d
145.9 e
88.6 f
114.8 g
100.7 i
104.6 j
92.4 l
87.3 m
63.0 n
56.7 o
  44.4 a
0.0 b
144.3 c
121.0 d
163.8 e
73.6 f
110.2 g
102.3 h
96.4 i
100.2 j
88.4 l
89.6 m
51.6 n
46.8 o
51.7 a
0.0 b
145.4 c
115.5 d
152.7 e
81.6 f
116.9 g
109.1 h
103.6 i
108.2 j
94.2 l
89.4 m
58.1 n
51.8 o
46.5 a
0.0 b
112.5 d
153.9 e
78.4 f
98.0 i
102.1 j
88.0 l
88.6 m
54.2 n
48.7 o

NC
NC
NC
NC
NC
NC
NC
45.8 a
0.0 b
113.1 d
154.5 e
97.2 i
101.7 j
88.2 l
88.5 m
61.2 n
48.7 o

0.0 b
112.5 d
78.4 f
88.6 m
54.2 n
 
MP2=FULL
NC
NC
NC
NC

0.0 b
159.9 d
185.1 e
67.9 f
68.9 j
117.6 l
93.2 m
50.8 n

0.0 b
159.9 d
185.1 e
67.9 f
68.9 j
117.6 l
93.2 m
50.8 n

0.0 b
159.0 d
208.4 e
55.9 f
71.0 j
98.9 l
87.5 m
33.1 n
54.2 a
0.0 b
135.8 c
113.1 d
158.5 e
84.5 f
115.8 g
106.5 h
100.9 i
105.2 j
92.0 l
88.7 m
60.3 n
53.4 o
54.0 a
0.0 b
135.8 c
112.9 d
155.6 e
84.5 f
116.7 g
107.8 h
102.0 i
107.1 j
91.8 l
89.4 m
60.5 n
53.8 o
45.7 a
0.0 b
134.8 c
114.9 d
160.2 e
73.9 f
112.5 g
103.3 h
97.2 i
104.8 j
84.5 l
87.4 m
52.7 n
46.5 o
55.4 a
0.0 b
140.2 c
114.7 d
157.8 e
83.3 f
106.5 h
101.1 i
101.9 j
93.4 l
89.6 m
61.7 n
55.3 o
53.9 a
0.0 b
138.6 c
112.8 d
151.8 e
82.6 f
114.8 g
106.9 h
101.2 i
102.2 j
91.0 l
89.2 m
60.7 n
54.6 o

NC
NC
NC
NC
 
NC
NC
NC
NC

0.0 b
115.0 d
152.3 e
82.0 f
108.1 j
93.9 l
89.4 m
58.3 n
46.7 a
0.0 b
109.2 d
150.5 e
79.7 f
98.4 i
103.9 j
86.1 l
88.7 m
54.7 n
48.7 o

NC
NC
NC

NC
NC

0.0 b
79.7 f
88.7 m
54.7 n
 
MP3         51.8 a
0.0 b
143.4 c
120.1 d
173.1 e
78.6 f
111.4 g
103.1 h
99.2 i
116.8 j
93.5 l
88.0 m
56.8 n
49.8 o
 
NC
NC
       
NC
NC

NC
NC

NC
NC
       
MP3=FULL         52.1 a
0.0 b
142.9 c
119.3 d
171.7 e
79.3 f
111.4 g
103.2 h
99.1 i
116.9 j
93.4 l
88.1 m
61.3 n
50.3 o
  43.8 a
0.0 b
142.3 c
121.2 d
173.2 e
68.9 f
108.4 g
100.1 h
95.6 i
115.6 j
86.3 l
86.9 m
54.3 n
43.4 o
       
NC
NC

NC
NC
         
MP4  
NC
NC
NC
NC
NC
   
NC
NC
NC
NC
NC
     
NC
NC
NC
NC
   
NC
NC

NC
NC

NC
NC

NC
NC
     
MP4=FULL  
NC
NC
   
NC
NC
     
NC
NC
     
NC
NC
 
NC
NC
     
B2PLYP
NC
NC

NC
NC

NC
NC

NC
NC
41.9 a
0.0 b
143.3 c
121.5 d
172.1 e
73.2 f
98.9 g
88.1 h
85.0 i
90.2 l
83.3 m
51.8 n
38.3 o

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
30.8 a
0.0 b
144.0 c
124.3 d
177.3 e
60.8 f
89.9 g
80.4 h
77.1 i
82.4 l
82.9 m
28.2 o

NC
NC

NC
NC
   
B2PLYP=FULL
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
B2PLYP=FULLultrafine        
0.0 b
171.7 e
                         
Configuration interaction CID  
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
NC
NC
NC
NC
                   
CISD  
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
NC
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD  
0.0 b
163.8 d
190.0 e
58.8 f
80.4 j
117.6 l
89.0 m
44.3 n

0.0 b
163.8 d
190.0 e
58.8 f
80.4 j
117.6 l
89.0 m
44.3 n

0.0 b
164.1 d
214.9 e
46.0 f
83.4 j
99.1 l
83.6 m
26.2 n
46.7 a
0.0 b
123.4 d
174.1 e
71.9 f
105.4 g
108.6 j
92.6 l
85.6 m
51.6 n
44.7 o
46.3 a
0.0 b
146.6 c
123.0 d
171.0 e
71.8 f
106.4 g
94.2 i
110.3 j
92.0 l
86.2 m
51.5 n
44.8 o
39.4 a
0.0 b
145.5 c
124.4 d
174.5 e
62.7 f
90.1 i
107.2 j
85.7 l
84.4 m
45.0 n
38.7 o

0.0 b
125.1 d
173.0 e
71.2 f
104.0 j
94.3 l
86.4 m
53.5 n
46.7 a
0.0 b
149.2 c
166.8 e
93.2 i
103.9 j
91.8 l
52.4 n
46.0 o

NC
NC
NC
NC
 
NC
NC
NC
NC

0.0 b
124.5 d
167.1 e
110.9 j
94.0 l
86.1 m
50.0 n

NC
NC

NC
NC
NC
     
QCISD(T)        
NC
NC
NC
NC
           
NC
NC
NC

NC
NC
NC
 
NC
NC
     
QCISD(T)=FULL        
NC
NC
             
NC
NC
         
Coupled Cluster CCD  
0.0 b
162.3 d
189.7 e
61.6 f
82.7 j
118.3 l
47.1 n

0.0 b
162.3 d
189.7 e
61.6 f
82.7 j
118.3 l
89.4 m
47.1 n

0.0 b
162.0 d
214.2 e
49.4 f
86.0 j
99.7 l
84.0 m
29.5 n
49.8 a
0.0 b
143.9 c
120.9 d
172.7 e
75.0 f
108.4 g
100.0 h
96.2 i
111.2 j
92.7 l
86.0 m
58.3 n
47.6 o

0.0 b
120.5 d
169.5 e
75.2 f
113.5 j
92.5 l
86.9 m
54.9 n

0.0 b
122.3 d
173.4 e
65.7 f
110.3 j
86.1 l
85.2 m
48.0 n

0.0 b
122.8 d
171.8 e
73.5 f
106.2 j
94.0 l
86.8 m
55.7 n

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

0.0 b
122.3 d
165.7 e
113.3 j
94.1 l
86.6 m
52.7 n

NC
NC

NC
NC
NC
     
CCSD        
NC
NC
NC
NC
NC
             
NC
NC
NC
 
NC
NC
     
CCSD=FULL        
NC
NC
           
NC
NC

NC
NC
 
NC
NC
     
CCSD(T)        
NC
NC
NC
           
NC
NC
NC

NC
NC
NC
 
NC
NC
     
CCSD(T)=FULL        
NC
NC
NC
NC
           
NC
NC

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 41.0 a
0.0 b
182.9 c
152.5 d
209.6 e
66.1 f
120.7 g
108.6 h
109.7 i
129.1 j
101.9 l
87.2 m
43.0 n
35.5 o
56.3 a
0.0 b
160.9 c
121.4 d
168.1 e
78.9 f
131.7 g
119.4 h
120.6 i
138.9 j
97.1 l
88.1 m
58.7 n
50.8 o
35.5 a
0.0 b
183.7 c
159.0 d
217.2 e
59.6 f
101.2 g
90.8 h
89.3 i
97.7 j
102.1 l
83.9 m
38.8 n
31.5 o
43.4 a
0.0 b
163.5 c
134.3 d
186.0 e
64.4 f
104.8 g
94.4 h
93.0 i
99.4 j
95.5 l
84.7 m
46.9 n
39.1 o
29.9 a
0.0 b
183.1 c
164.2 d
228.6 e
55.1 f
97.5 g
87.1 h
84.8 i
95.0 j
102.0 l
83.0 m
33.1 n
26.4 o
30.3 a
0.0 b
183.0 c
163.9 d
227.5 e
55.7 f
97.6 g
87.3 h
84.9 i
94.4 j
102.2 l
82.9 m
33.7 n
27.0 o
    29.3 a
0.0 b
153.7 c
136.5 d
197.8 e
51.0 f
91.8 g
82.2 h
80.5 i
91.2 j
83.3 l
84.7 m
38.4 n
24.2 o
density functional B1B95 58.1 a
0.0 b
141.2 c
107.6 d
93.0 f
126.5 g
114.0 h
114.7 i
79.2 m
60.3 n
53.9 o
69.6 a
0.0 b
119.8 c
81.2 d
104.5 f
134.9 g
122.2 h
122.7 i
79.5 m
73.0 n
66.5 o
             
B3LYP 35.5 a
0.0 b
166.8 c
132.9 d
179.0 e
68.9 f
106.7 g
94.4 h
94.5 i
130.4 j
94.7 l
78.5 m
37.0 n
30.3 o
45.8 a
0.0 b
148.4 c
110.8 d
153.2 e
78.6 f
113.8 g
100.9 h
100.8 i
138.5 j
90.0 l
79.7 m
47.9 n
40.9 o
29.6 a
0.0 b
170.8 c
142.8 d
192.9 e
61.3 f
89.9 g
78.5 h
77.1 i
108.3 j
96.5 l
77.0 m
32.1 n
25.5 o
35.9 a
0.0 b
152.8 c
123.9 d
171.4 e
66.1 f
91.2 g
79.5 h
77.9 i
109.2 j
90.5 l
78.4 m
38.6 n
31.8 o
24.9 a
0.0 b
165.3 c
143.1 d
196.6 e
59.6 f
88.5 g
76.9 h
73.5 i
105.3 j
94.7 l
73.9 m
28.3 n
22.5 o
24.7 a
0.0 b
165.0 c
143.0 d
196.4 e
59.4 f
88.4 g
76.8 h
73.4 i
105.1 j
94.5 l
73.8 m
28.1 n
22.3 o
    23.5 a
0.0 b
140.6 c
127.1 d
187.5 e
52.8 f
78.3 g
67.1 h
65.6 i
97.0 j
77.6 l
78.6 m
33.0 n
17.8 o
PBEPBE                 37.8 a
0.0 b
125.4 c
108.9 d
160.0 e
70.6 f
89.9 g
78.9 h
76.8 i
115.0 j
78.6 l
77.2 m
48.0 n
32.5 o
Moller Plesset perturbation MP2 33.1 a
0.0 b
173.6 c
146.4 d
190.8 e
65.6 f
112.2 g
104.0 h
95.9 i
94.3 j
96.8 l
83.9 m
42.1 n
35.5 o
63.9 a
0.0 b
141.5 c
102.1 d
135.8 e
95.9 f
139.9 g
131.1 h
125.4 i
131.4 j
94.7 l
87.5 m
71.7 n
65.1 o
27.2 a
0.0 b
174.8 c
150.3 d
196.2 e
57.5 f
97.8 g
89.3 h
81.2 i
76.9 j
95.9 l
83.9 m
36.9 n
31.3 o
52.8 a
0.0 b
145.2 c
113.1 d
151.3 e
82.3 f
119.0 g
110.3 h
103.7 i
107.3 j
93.6 l
86.8 m
61.8 n
55.9 o
24.3 a
0.0 b
179.5 c
158.5 d
207.2 e
53.6 f
91.6 g
83.9 h
76.2 i
66.7 j
98.1 l
86.0 m
33.3 n
28.1 o
24.3 a
0.0 b
179.6 c
158.3 d
206.2 e
53.7 f
91.6 g
83.9 h
76.0 i
66.2 j
98.2 l
85.8 m
33.5 n
28.3 o
    46.7 a
0.0 b
139.5 c
112.1 d
153.6 e
78.5 f
111.3 g
104.6 h
98.2 i
103.1 j
87.5 l
88.3 m
61.7 n
49.1 o

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 f
117.6 g
104.0 i
89.0 m
66.2 n
47.8 a
0.0 b
138.3 c
111.7 d
528.0 f
110.6 g
97.2 i
88.5 m
    47.8 a
0.0 b
138.3 c
111.7 d
528.0 f
110.6 g
97.2 i
88.5 m
MP2FC// B3LYP/6-31G* 52.3 a
0.0 b
143.8 c
114.3 d
81.9 f
117.6 g
104.4 i
89.6 m
       
MP2FC// MP2FC/6-31G*     43.8 a
0.0 b
148.5 c
117.4 d
74.4 f
114.7 g
100.9 i
87.7 m
44.9 a
0.0 b
143.1 c
114.2 d
76.9 f
110.5 g
97.3 i
88.3 m
 
MP4// HF/6-31G* 48.2 a
0.0 b
152.1 c
122.3 d
74.2 f
109.7 g
98.1 i
85.9 m
       
Coupled Cluster CCSD// HF/6-31G* 47.2 a
0.0 b
153.0 c
123.2 d
72.6 f
108.8 g
97.5 i
85.9 m
57.8 n

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 f
107.8 g
95.8 i
86.0 m
56.4 n

0.0 b
149.5 c
121.8 d
   
0.0 b
149.5 c
121.8 d
CCSD// MP2FC/6-31G*       40.8 a
0.0 b
151.2 c
122.7 d
67.3 f
102.8 g
91.5 i
85.8 m
 
CCSD(T)// MP2FC/6-31G*       37.4 a
0.0 b
153.2 c
123.4 d
66.3 f
101.0 g
89.5 i
85.8 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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.