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Release 17bSeptember 2015
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IV.A.4. (XIV.F.)

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

Isomers of C6H12

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H12 96377 Cyclopentane, methyl-   sketch of Cyclopentane, methyl-
b C6H12 110827 Cyclohexane 0.0 sketch of Cyclohexane
c C6H12 563780 2,3-dimethylbut-1-ene   sketch of 2,3-dimethylbut-1-ene
d C6H12 563791 2,3-dimethyl-but-2-ene   sketch of 2,3-dimethyl-but-2-ene
e C6H12 592416 hex-1-ene   sketch of hex-1-ene
f C6H12 616126 (E)-3-methylpent-2-ene   sketch of (E)-3-methylpent-2-ene
g C6H12 760214 3-methylenepentane   sketch of 3-methylenepentane
h C6H12 922623 (Z)-3-methylpent-2-ene   sketch of (Z)-3-methylpent-2-ene
i C6H12 2398096 cis-1,3-dimethylcyclobutane   sketch of cis-1,3-dimethylcyclobutane
j C6H12 2398109 (1r,3r)-1,3-dimethylcyclobutane   sketch of (1r,3r)-1,3-dimethylcyclobutane
k C6H12 4050457 (E)-2-Hexene   sketch of (E)-2-Hexene
l C6H12 4806615 Ethylcyclobutane 91.5 sketch of Ethylcyclobutane
m C6H12 7642093 (Z)-hex-3-ene   sketch of (Z)-hex-3-ene
n C6H12 7688213 (Z)-hex-2-ene   sketch of (Z)-hex-2-ene
o C6H12 13269528 (E)-hex-3-ene   sketch of (E)-hex-3-ene
p C6H12 15679013 cis-1,2-dimethylcyclobutane   sketch of cis-1,2-dimethylcyclobutane
q C6H12 15679024 (1R,2R)-1,2-dimethylcyclobutane   sketch of (1R,2R)-1,2-dimethylcyclobutane
r C4H6(CH3)2 18931710 dimethylcyclobutane   sketch of dimethylcyclobutane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 9.7 a
0.0 b
38.6 c
33.1 d
62.5 e
40.4 h
57.1 m
67.7 r
G2MP2 10.1 a
0.0 b
40.2 c
35.2 d
63.6 e
42.1 h
59.2 m
66.8 r
G2 10.0 a
0.0 b
39.9 c
34.9 d
41.7 h
58.8 m
66.7 r
G3 10.3 a
0.0 b
40.2 c
33.9 d
41.7 f
41.4 h
75.1 j
87.9 l
58.3 m
68.4 r
G3B3 10.9 a
0.0 b
41.1 c
35.8 d
42.7 f
42.8 h
88.8 l
59.4 m
56.6 n
69.3 r
G3MP2 -14.9 a
0.0 b
7.2 d
35.1 e
14.6 f
14.5 h
62.5 l
43.4 r
G4
NC
NC
NC
NC
NC
CBS-Q
0.0 b
14.3 c
43.8 j
15.8 k
30.2 m
24.4 n
40.7 r

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 16.3 a
0.0 b
187.6 c
175.7 d
178.4 f
178.3 h
105.1 j
181.0 k
111.7 l
190.8 m
188.9 n
105.9 r
14.2 a
0.0 b
69.6 c
72.9 d
70.5 f
70.3 h
98.0 j
69.7 k
107.0 l
78.3 m
77.1 n
95.1 r
14.2 a
0.0 b
69.6 c
72.9 d
70.5 f
70.3 h
98.0 j
69.7 k
107.0 l
78.3 m
77.2 n
95.1 r
13.8 a
0.0 b
51.6 c
50.3 d
46.4 f
46.7 h
91.8 j
46.1 k
101.0 l
55.9 m
53.8 n
91.2 r
17.2 a
0.0 b
66.3 c
63.5 d
71.6 e
61.4 f
69.0 g
61.6 h
89.4 j
59.3 k
98.6 l
69.1 m
67.3 n
89.8 r
16.8 a
0.0 b
63.8 c
64.4 d
59.0 f
59.3 h
88.1 j
57.0 k
97.6 l
66.9 m
65.0 n
88.4 r
15.9 a
0.0 b
56.1 c
56.9 d
53.5 f
59.0 g
53.9 h
86.6 j
50.2 k
96.4 l
59.7 m
57.9 n
86.6 r
16.8 a
0.0 b
60.4 c
63.1 d
57.0 f
57.3 h
89.1 j
53.8 k
98.7 l
63.5 m
61.8 n
89.3 r
16.1 a
0.0 b
55.5 c
55.7 d
52.5 f
52.9 h
86.5 j
49.7 k
96.5 l
59.4 m
57.7 n
86.7 r
16.5 a
0.0 b
60.5 c
57.5 d
55.8 f
56.1 h
87.4 j
54.1 k
97.0 l
64.3 m
62.3 n
87.7 r
15.8 a
0.0 b
51.0 d
48.0 f
48.3 h
95.6 l
15.7 a
0.0 b
53.9 c
55.4 d
58.1 e
51.7 f
56.7 g
52.0 h
83.1 i
87.6 j
48.0 k
97.4 l
57.4 m
55.8 n
93.0 p
83.0 q
87.8 r
17.0 a
0.0 b
59.0 c
57.7 d
55.0 f
55.4 h
87.7 j
52.1 k
98.1 l
62.5 m
60.3 n
88.2 r
15.7 a
0.0 b
51.6 c
51.0 d
48.1 f
48.5 h
86.4 j
44.8 k
96.1 l
54.7 m
52.7 n
86.9 r
16.5 a
0.0 b
58.9 c
57.0 f
57.2 h
88.5 j
98.4 l
63.1 m
61.0 n
88.8 r
15.8 a
0.0 b
50.6 c
50.2 d
47.2 f
47.6 h
86.3 j
96.0 l
53.7 m
86.7 r
15.7 a
0.0 b
51.0 d
48.1 f
54.2 g
48.5 h
96.1 l
density functional LSDA 20.8 a
0.0 b
181.2 c
156.5 d
169.6 f
170.4 h
104.9 j
114.1 l
190.4 m
187.4 n
102.2 r
23.5 a
0.0 b
110.8 c
97.9 d
108.8 f
109.8 h
107.9 j
123.6 k
117.8 l
130.2 m
126.6 n
101.0 r
23.5 a
0.0 b
110.8 c
97.9 d
108.8 f
109.8 h
107.9 j
123.6 k
117.8 l
130.2 m
126.6 n
101.0 r
21.3 a
0.0 b
89.4 c
67.5 d
81.4 f
82.9 h
98.9 j
97.1 k
110.1 l
105.6 m
101.1 n
93.8 r
22.1 a
0.0 b
98.5 c
76.2 d
90.1 f
91.5 h
94.3 j
105.6 k
105.5 l
113.9 m
109.9 n
89.3 r
21.7 a
0.0 b
97.2 c
74.8 d
88.9 f
90.3 h
93.8 j
104.5 k
104.9 l
112.8 m
108.5 n
88.8 r
19.7 a
0.0 b
90.1 c
71.5 d
84.0 f
85.7 h
90.7 j
97.6 k
102.4 l
105.8 m
101.9 n
85.2 r
21.7 a
0.0 b
95.6 c
78.2 d
89.7 f
91.2 h
96.0 j
102.8 k
107.3 l
110.8 m
107.1 n
90.9 r
20.3 a
0.0 b
89.4 c
71.6 d
83.6 f
85.2 h
92.5 j
97.9 k
103.8 l
105.6 m
101.8 n
86.9 r
20.3 a
0.0 b
94.6 c
72.5 d
87.2 f
88.6 h
92.8 j
104.1 l
111.7 m
107.6 n
86.5 r
 
NC
NC
NC
NC
NC
21.0 a
0.0 b
97.9 c
77.4 d
90.3 f
91.8 h
93.9 j
104.6 k
105.3 l
112.8 m
108.3 n
89.5 r
19.1 a
0.0 b
85.7 c
65.9 d
78.7 f
80.4 h
91.9 j
102.8 l
101.2 m
97.0 n
86.7 r
19.5 a
0.0 b
93.5 c
75.1 d
87.9 f
89.6 h
92.3 j
103.5 l
110.9 m
106.6 n
86.5 r

NC
NC
19.1 a
0.0 b
65.9 d
106.8 e
78.7 f
93.5 g
80.4 h
102.8 l
SVWN   23.3 a
0.0 b
110.8 c
97.9 d
137.3 e
108.8 f
121.6 g
111.2 h
110.9 i
107.9 j
123.6 k
117.8 l
130.2 m
126.6 n
113.8 p
107.2 q
    22.3 a
0.0 b
98.5 c
76.2 d
123.0 e
90.1 f
106.6 g
91.5 h
89.8 i
94.3 j
105.6 k
105.4 l
113.9 m
109.9 n
101.7 p
89.4 q

NC
NC
NC
NC
NC
19.9 a
0.0 b
90.1 c
71.6 d
113.3 e
84.0 f
98.8 g
85.7 h
86.0 i
90.7 j
97.6 k
102.4 l
105.8 m
101.9 n
98.4 p
85.4 q

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC

NC
NC
NC
NC
  20.0 a
0.0 b
69.6 d
110.2 e
81.3 f
95.5 g
82.9 h
88.5 i
92.8 j
104.2 l
94.0 p
88.0 q
87.4 r

NC
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
 
BLYP 13.9 a
0.0 b
130.2 c
113.5 d
119.0 f
119.3 h
87.0 j
125.3 k
94.1 l
132.8 m
131.1 n
87.8 r
14.0 a
0.0 b
58.8 c
52.2 d
53.6 f
54.0 h
86.2 j
56.6 k
95.6 l
64.4 m
62.7 n
85.2 r

0.0 b
58.8 c
51.7 d
86.2 j
56.6 k
64.4 m
62.7 n
85.2 r
13.6 a
0.0 b
36.8 c
22.4 d
27.2 f
28.0 h
79.8 j
31.7 k
86.5 l
41.0 m
38.6 n
79.7 r
15.0 a
0.0 b
45.3 c
30.6 d
56.4 e
35.3 f
48.4 g
36.1 h
72.4 i
77.2 j
40.0 k
87.6 l
49.0 m
47.0 n
41.5 o
84.2 p
72.4 q
77.5 r
14.9 a
0.0 b
44.8 c
31.1 d
35.1 f
35.0 h
77.0 j
39.4 k
87.4 l
48.4 m
46.2 n
77.5 r
12.5 a
0.0 b
36.5 c
25.4 d
28.6 f
29.4 h
73.3 j
30.7 k
83.8 l
39.6 m
37.6 n
73.4 r

0.0 b
41.2 c
29.2 d
77.3 j
33.9 k
42.7 m
40.9 n
78.0 r
12.8 a
0.0 b
36.7 c
28.0 f
29.0 h
74.7 j
30.4 k
84.9 l
39.0 m
37.2 n
75.2 r
13.5 a
0.0 b
41.1 c
27.1 d
32.2 f
32.9 h
75.8 j
37.3 k
86.3 l
46.1 m
44.0 n
74.9 r
 
NC
NC
NC
NC
15.3 a
0.0 b
46.9 c
35.1 d
38.0 f
39.0 h
77.9 j
84.2 l
49.5 m
47.1 n
79.1 r
11.8 a
0.0 b
31.4 c
19.6 d
22.4 f
23.3 h
73.6 j
83.4 l
33.4 m
31.4 n
74.3 r
12.6 a
0.0 b
31.7 d
35.1 f
35.7 h
85.3 l
  11.8 a
0.0 b
19.6 d
42.5 e
22.4 f
34.0 g
23.3 h
83.4 l
B1B95 13.3 a
0.0 b
152.6 c
138.9 d
147.3 f
147.0 h
83.2 j
96.1 l
157.3 m
154.4 n
89.7 r
15.3 a
0.0 b
87.1 c
79.8 d
84.7 f
84.4 h
92.7 j
93.0 k
100.9 l
100.5 m
98.0 n
87.7 r
15.3 a
0.0 b
87.1 c
79.8 d
84.7 f
84.4 h
92.7 j
93.0 k
100.9 l
100.5 m
98.0 n
87.7 r
13.1 a
0.0 b
66.2 c
48.4 d
56.0 f
56.4 h
85.6 j
66.5 k
92.7 l
75.5 m
72.1 n
80.8 r
14.4 a
0.0 b
73.2 c
57.5 d
66.3 f
66.6 h
79.3 j
72.1 k
89.7 l
80.8 m
78.0 n
78.0 r
14.3 a
0.0 b
114.6 c
55.7 d
63.2 f
63.6 h
120.7 j
113.6 k
88.6 l
122.2 m
119.4 n
77.0 r
12.9 a
0.0 b
65.7 c
53.4 d
58.9 f
59.3 h
76.6 j
65.1 k
86.7 l
73.7 m
70.8 n
74.4 r
14.1 a
0.0 b
70.5 c
57.2 d
62.4 f
62.8 h
81.0 j
69.7 k
90.2 l
78.3 m
75.8 n
78.0 r
12.9 a
0.0 b
65.1 c
52.2 d
57.7 f
58.2 h
77.9 j
65.3 k
87.3 l
74.0 m
71.2 n
74.8 r
12.7 a
0.0 b
67.4 c
52.6 d
60.3 f
60.8 h
76.3 j
67.5 k
87.3 l
76.3 m
73.3 n
75.0 r
 
NC
NC
NC
NC
NC
13.9 a
0.0 b
70.3 c
56.7 d
63.4 f
64.0 h
77.4 j
68.1 k
88.6 l
77.5 m
73.8 n
77.6 r
11.7 a
0.0 b
61.0 c
46.5 d
55.5 f
56.3 h
76.7 j
60.5 k
87.2 l
69.4 m
66.3 n
74.1 r
13.1 a
0.0 b
68.6 c
58.4 d
64.5 f
64.9 h
78.2 j
88.7 l
78.1 m
74.8 n
76.0 r

NC
NC
NC
NC
11.7 a
0.0 b
46.5 d
75.7 e
55.5 f
66.1 g
56.3 h
87.2 l
B3LYP 15.4 a
0.0 b
150.2 c
133.8 d
139.6 f
139.9 h
93.9 j
146.1 k
100.8 l
154.0 m
152.1 n
94.0 r
15.5 a
0.0 b
71.0 c
65.6 d
67.6 f
67.9 h
92.6 j
71.0 k
102.1 l
78.9 m
76.9 n
90.6 r
15.5 a
0.0 b
71.0 c
66.1 d
67.6 f
67.9 h
92.6 j
71.0 k
102.1 l
78.9 m
77.0 n
90.6 r
14.7 a
0.0 b
49.8 c
36.7 d
41.2 f
42.0 h
85.5 j
45.9 k
95.2 l
55.2 m
52.6 n
84.8 r
16.5 a
0.0 b
59.4 c
46.2 d
50.6 f
51.3 h
82.9 j
55.1 k
93.1 l
64.1 m
61.9 n
82.7 r
16.2 a
0.0 b
58.3 c
45.4 d
49.7 f
50.5 h
82.4 j
53.9 k
92.6 l
63.1 m
60.7 n
82.3 r
14.3 a
0.0 b
50.6 c
41.5 d
44.0 f
44.7 h
79.5 j
46.2 k
89.9 l
55.1 m
53.0 n
79.1 r
15.6 a
0.0 b
54.6 c
45.2 d
47.0 f
47.7 h
83.3 j
49.2 k
93.4 l
58.1 m
56.1 n
83.2 r
14.6 a
0.0 b
49.8 c
39.6 d
62.1 e
42.6 f
53.4 g
43.5 h
80.6 j
45.3 k
90.8 l
54.1 m
52.0 n
80.3 r
15.1 a
0.0 b
54.3 c
41.3 d
46.3 f
47.0 h
76.8 i
81.4 j
51.2 k
91.8 l
60.3 m
58.0 n
88.6 p
76.6 q
80.3 r
13.4 a
0.0 b
33.8 d
37.1 f
37.9 h
89.2 l
14.3 a
0.0 b
46.8 c
37.4 d
55.4 e
40.2 f
50.3 g
40.9 h
76.4 i
80.9 j
42.1 k
91.1 l
50.8 m
48.7 n
85.7 p
76.2 q
80.7 r
16.5 a
0.0 b
59.0 c
48.1 d
51.1 f
83.2 j
53.7 k
93.5 l
63.0 m
60.4 n
83.7 r
13.7 a
0.0 b
44.9 c
34.2 d
37.3 f
38.2 h
79.8 j
39.9 k
89.7 l
48.8 m
46.5 n
79.8 r
14.6 a
0.0 b
54.5 c
45.2 d
66.4 e
49.0 f
58.3 g
81.7 j
91.6 l
60.3 m
57.9 n
80.8 r
-12.8 a
0.0 b
17.7 c
7.2 d
26.5 e
10.4 f
21.2 g
11.2 h
48.5 i
53.2 j
12.9 k
63.2 l
21.8 m
19.4 n
60.7 p
48.4 q
53.0 r
13.7 a
0.0 b
34.2 d
56.6 e
37.3 f
48.4 g
38.2 h
89.7 l
B3LYPultrafine         16.2 a
0.0 b
59.1 c
45.8 d
50.3 f
51.0 h
82.6 j
54.8 k
92.8 l
63.7 m
61.6 n
82.3 r
             
NC
NC
NC

0.0 b
44.7 c
33.9 d
37.1 f
79.5 j
48.4 m

NC
NC
NC
13.3 a
0.0 b
43.7 c
33.3 d
36.5 f
37.3 h
39.0 k
89.3 l
47.8 m
45.4 n
78.9 r
 
B3PW91 14.6 a
0.0 b
161.5 c
144.2 d
177.1 e
149.9 f
163.9 g
150.1 h
94.1 j
155.9 k
100.8 l
164.2 m
162.2 n
94.6 r
15.6 a
0.0 b
88.4 c
82.9 d
85.1 f
84.7 h
94.7 j
89.3 k
104.5 l
97.1 m
95.1 n
92.2 r
15.6 a
0.0 b
88.4 c
82.4 d
85.1 f
84.7 h
94.7 j
89.3 k
104.5 l
97.1 m
95.1 n
92.2 r
14.2 a
0.0 b
65.7 c
51.1 d
56.5 f
57.3 h
86.5 j
61.7 k
96.5 l
70.9 m
68.2 n
85.7 r
15.9 a
0.0 b
75.3 c
60.7 d
65.9 f
66.6 h
83.3 j
70.7 k
93.6 l
79.7 m
77.4 n
83.2 r
15.5 a
0.0 b
73.7 c
59.0 d
64.4 f
65.2 h
82.5 j
69.2 k
92.9 l
78.3 m
75.7 n
82.4 r
14.2 a
0.0 b
67.8 c
56.1 d
80.7 e
60.3 f
71.8 g
61.1 h
80.4 j
63.6 k
91.0 l
72.4 m
70.0 n
80.0 r
15.5 a
0.0 b
71.7 c
60.3 d
63.7 f
64.4 h
84.3 j
66.9 k
94.6 l
75.7 m
73.5 n
83.9 r
14.3 a
0.0 b
66.2 c
54.4 d
79.4 e
58.5 f
70.4 g
59.3 h
81.2 j
62.5 k
91.7 l
71.2 m
68.8 n
80.6 r
14.4 a
0.0 b
70.2 c
55.3 d
61.3 f
62.0 h
81.6 j
66.7 k
92.0 l
75.8 m
73.3 n
80.8 r
 
NC
NC
NC
NC
NC
15.5 a
0.0 b
73.5 c
60.2 d
64.6 f
65.5 h
82.7 j
68.4 k
93.3 l
77.5 m
74.7 n
83.1 r
13.2 a
0.0 b
62.5 c
49.0 d
53.8 f
54.7 h
80.5 j
57.7 k
90.7 l
66.6 m
64.0 n
80.4 r
14.3 a
0.0 b
59.4 d
63.8 f
64.5 h
92.5 l
  13.2 a
0.0 b
49.0 d
74.6 e
53.8 f
66.3 g
54.7 h
90.7 l
mPW1PW91 15.4 a
0.0 b
169.1 c
151.9 d
185.3 e
158.0 f
171.9 g
158.2 h
96.8 j
164.7 k
103.6 l
172.9 m
170.8 n
96.8 r
16.5 a
0.0 b
88.7 c
89.2 d
92.3 f
92.7 h
91.8 j
91.7 k
107.1 l
99.2 m
97.2 n
88.5 r
16.6 a
0.0 b
94.8 c
89.8 d
112.1 e
92.8 f
101.2 g
93.2 h
97.7 j
97.8 k
107.3 l
105.2 m
103.2 n
94.4 r
15.0 a
0.0 b
71.9 c
58.0 d
63.7 f
64.3 h
89.2 j
69.3 k
99.2 l
78.4 m
75.6 n
87.8 r
16.8 a
0.0 b
75.7 c
67.3 d
72.8 f
73.4 h
80.2 j
96.0 l
81.5 m
79.1 n
79.5 r
16.3 a
0.0 b
73.9 c
65.4 d
71.1 f
71.8 h
79.3 j
95.2 l
79.9 m
77.3 n
78.6 r
14.9 a
0.0 b
67.8 c
62.3 d
66.8 f
67.5 h
77.2 j
65.1 k
93.2 l
73.8 m
71.4 n
76.1 r
16.3 a
0.0 b
72.0 c
66.4 d
70.2 f
70.9 h
81.1 j
68.6 k
96.9 l
77.4 m
75.1 n
80.1 r
15.0 a
0.0 b
71.5 c
60.2 d
64.8 f
65.5 h
83.1 j
69.4 k
93.8 l
78.0 m
75.6 n
81.9 r
15.1 a
0.0 b
75.8 c
61.4 d
67.7 f
68.3 h
83.7 j
73.6 k
94.1 l
82.6 m
80.1 n
82.4 r
 
NC
NC
NC
NC
NC
16.2 a
0.0 b
73.0 c
65.9 d
70.7 f
71.5 h
79.1 j
69.4 k
78.4 m
75.7 n
78.9 r
13.9 a
0.0 b
67.8 c
54.9 d
80.8 e
60.1 f
72.1 g
60.8 h
82.6 j
64.4 k
92.9 l
73.3 m
70.7 n
81.8 r
14.9 a
0.0 b
75.9 c
65.1 d
69.7 f
70.4 h
84.2 j
94.6 l
82.9 m
80.2 n

NC
NC
13.9 a
0.0 b
54.9 d
80.8 e
60.1 f
72.1 g
60.8 h
92.9 l
M06-2X
NC
NC
NC
NC
NC

NC
NC
NC
NC

0.0 b
3418.8 c
64.3 d
91.3 e
79.0 g
86.3 i
88.8 j
78.4 k
85.5 m
83.8 n
81.0 o
96.3 p
85.2 q
84.0 r

NC
NC
NC
NC
NC
19.0 a
0.0 b
71.6 c
64.3 d
90.9 e
70.1 f
79.0 g
69.6 h
86.3 i
88.8 j
78.3 k
97.8 l
85.9 m
83.8 n
96.3 p
85.2 q

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
 
PBEPBE 15.1 a
0.0 b
150.7 c
131.5 d
168.1 e
139.0 f
153.9 g
139.4 h
91.5 j
147.4 k
98.3 l
154.9 m
152.7 n
91.4 r
16.1 a
0.0 b
85.9 c
77.8 d
82.2 f
82.7 h
92.3 j
88.6 k
102.2 l
96.0 m
89.4 r
16.1 a
0.0 b
85.9 c
77.8 d
103.5 e
82.2 f
92.2 g
82.7 h
92.3 j
88.6 k
102.2 l
96.0 m
89.4 r
14.8 a
0.0 b
61.5 c
45.1 d
77.9 e
52.2 f
66.6 g
53.0 h
84.3 j
59.6 k
94.7 l
68.5 m
65.5 n
82.8 r
16.1 a
0.0 b
70.3 c
53.4 d
60.6 f
61.3 h
80.8 j
91.5 l
76.6 m
74.0 n
80.0 r
15.8 a
0.0 b
69.0 c
52.2 d
59.4 f
60.2 h
80.1 j
66.7 k
90.9 l
75.4 m
72.6 n
79.4 r
13.8 a
0.0 b
62.1 c
48.7 d
54.5 f
55.3 h
77.0 j
88.1 l
68.3 m
65.8 n
75.8 r
15.3 a
0.0 b
67.3 c
53.2 d
58.9 f
59.6 h
81.3 j
64.1 k
92.0 l
72.6 m
70.2 n
80.4 r
14.0 a
0.0 b
61.8 c
48.0 d
53.7 f
54.7 h
78.1 j
59.8 k
89.1 l
68.1 m
65.7 n
77.0 r
14.3 a
0.0 b
65.9 c
49.1 d
56.9 f
57.6 h
78.8 j
64.9 k
89.6 l
73.5 m
70.8 n
77.1 r
12.6 a
0.0 b
42.6 d
48.8 f
49.7 h
87.2 l

NC
NC
NC
NC
15.7 a
0.0 b
69.7 c
54.8 d
60.6 f
80.1 j
66.5 k
91.0 l
75.4 m
72.3 n
79.9 r
12.7 a
0.0 b
57.6 c
42.6 d
48.9 f
49.8 h
77.1 j
87.7 l
63.4 m
60.7 n
76.3 r
13.7 a
0.0 b
65.8 c
52.4 d
80.1 e
58.8 f
70.7 g
59.6 h
78.6 j
89.1 l
73.2 m
70.3 n

NC
NC
12.7 a
0.0 b
42.6 d
71.8 e
48.9 f
62.4 g
49.8 h
87.7 l
PBEPBEultrafine         15.6 a
0.0 b
69.9 c
52.8 d
60.1 f
60.9 h
80.4 j
91.1 l
76.1 m
             
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
 
PBE1PBE
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
17.3 a
0.0 b
84.1 c
70.0 d
97.8 e
76.0 f
89.1 g
76.7 h
81.4 i
86.2 j
96.7 l
91.1 m
94.1 p
81.1 q

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
 
HSEh1PBE
NC
NC
NC
NC
NC
17.4 a
0.0 b
94.5 c
88.7 d
110.8 e
92.7 f
101.1 g
93.0 h
100.4 i
98.4 j
98.8 k
108.3 l
106.3 m
103.9 n
105.2 p
97.8 q

NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
17.9 a
0.0 b
81.5 c
67.1 d
95.5 e
73.4 f
86.6 g
74.1 h
81.8 i
86.6 j
79.8 k
97.1 l
88.7 m
86.1 n
94.4 p
81.5 q

NC
NC
NC
NC
NC
15.9 a
0.0 b
73.3 c
62.0 d
85.9 e
67.1 f
78.8 g
68.0 h
78.5 i
94.3 l
91.4 p
78.2 q

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
14.9 a
0.0 b
67.7 c
54.6 d
80.2 e
60.4 f
72.8 g
61.4 h
78.2 i
83.1 j
65.9 k
93.7 l
74.6 m
71.9 n
91.0 p
77.9 q

NC
NC
NC
NC

NC
NC
 
TPSSh         14.8 a
0.0 b
68.5 c
54.6 d
80.5 e
59.7 f
72.1 g
60.3 h
74.2 i
78.9 j
65.2 k
88.8 l
71.3 n
86.9 p
74.0 q
78.5 r
  13.1 a
0.0 b
61.3 c
50.6 d
71.6 e
54.4 f
65.4 g
55.1 h
71.3 i
76.1 j
58.1 k
86.1 l
64.0 n
84.3 p
71.1 q
75.3 r
    13.0 a
0.0 b
49.2 d
76.4 e
54.9 f
67.5 g
55.6 h
72.2 i
76.9 j
61.0 k
86.8 l
69.2 m
67.1 n
62.7 o
84.7 p
71.8 q
75.8 r
      11.8 a
0.0 b
56.0 c
43.1 d
66.2 e
47.7 f
59.6 g
48.6 h
70.9 i
75.8 j
52.1 k
85.7 l
58.0 n
84.0 p
70.7 q
75.4 r
     
wB97X-D     16.6 a
0.0 b
88.1 d
106.6 e
90.5 f
96.6 g
89.1 h
96.9 i
95.2 j
96.9 k
104.4 l
103.0 m
100.4 n
97.8 o
97.5 p
95.4 q
90.4 r
  18.4 a
0.0 b
71.0 d
93.7 e
75.4 f
84.1 g
73.8 h
80.2 i
84.9 j
81.8 k
94.7 l
89.6 m
88.0 n
83.4 o
87.7 p
82.2 q
81.7 r
      16.8 a
0.0 b
63.9 d
83.1 e
66.9 f
74.4 g
65.5 h
77.9 i
82.3 j
72.5 k
92.5 l
80.7 m
78.3 n
73.9 o
85.1 p
79.6 q
78.6 r
        15.5 a
0.0 b
60.3 d
78.0 e
62.1 f
70.5 g
61.0 h
76.2 i
81.2 j
67.2 k
91.0 l
75.2 m
73.6 n
68.8 o
84.5 p
79.0 q
77.7 r
  15.5 a
0.0 b
59.9 d
77.5 e
61.7 f
69.9 g
60.7 h
76.0 i
81.0 j
66.9 k
90.8 l
74.8 m
73.3 n
68.4 o
84.2 p
78.8 q
77.3 r
 
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
Moller Plesset perturbation MP2 13.3 a
0.0 b
134.1 c
122.2 d
153.3 e
127.0 f
137.8 g
126.9 h
96.7 j
133.4 k
104.3 l
141.5 m
140.1 n
95.1 r
12.3 a
0.0 b
59.3 c
59.2 d
63.7 f
62.6 h
93.5 j
71.0 k
105.4 l
78.3 m
77.2 n
85.5 r
12.3 a
0.0 b
59.3 c
59.2 d
63.7 f
62.6 h
93.5 j
71.0 k
105.4 l
78.3 m
77.2 n
85.5 r
10.9 a
0.0 b
40.2 c
33.1 d
39.8 f
39.9 h
86.5 j
48.3 k
99.5 l
57.3 m
55.4 n
79.3 r
14.5 a
0.0 b
69.7 c
64.0 d
90.1 e
69.3 f
78.1 g
69.3 h
80.8 i
85.2 j
76.6 k
97.5 l
85.0 m
83.6 n
77.5 o
96.4 p
79.5 q
79.0 r
15.4 a
0.0 b
70.5 c
67.6 d
70.6 f
70.6 h
86.4 j
78.1 k
98.5 l
86.1 m
84.8 n
80.1 r

NC
NC
NC
NC
NC
NC
12.7 a
0.0 b
68.2 c
66.3 d
89.3 e
70.6 f
77.4 g
70.6 h
80.2 i
84.2 j
77.5 k
96.9 l
85.1 m
84.0 n
78.1 o
95.7 p
78.8 q
77.0 r
13.6 a
0.0 b
66.7 c
65.1 d
69.5 f
69.4 h
83.7 j
77.1 k
95.9 l
84.1 m
83.3 n
76.4 r
14.1 a
0.0 b
71.8 c
65.7 d
98.0 e
72.7 f
80.9 g
72.4 h
85.1 j
82.7 k
97.1 l
89.7 m
88.5 n
77.8 r
  11.7 a
0.0 b
57.0 c
57.9 d
79.9 e
61.8 f
66.4 g
61.8 h
78.1 i
81.5 j
69.4 k
94.0 l
76.0 m
75.1 n
83.6 p
76.8 q
73.7 r
15.3 a
0.0 b
69.7 c
65.7 d
70.8 f
70.8 h
86.5 j
78.0 k
98.7 l
85.6 m
84.3 n
80.1 r

0.0 b
37.4 c
32.4 d
59.1 j
54.3 m
52.8 n
52.1 r

0.0 b
37.4 c
57.6 m
56.1 n
51.2 r

NC
NC
 
MP2=FULL
0.0 b
111.0 c
73.5 j
110.2 k
118.3 m
116.9 n
71.9 r

0.0 b
59.4 c
93.5 j
71.4 k
78.7 m
77.6 n
85.4 r

0.0 b
59.4 c
93.5 j
71.4 k
78.7 m
77.6 n
85.4 r

0.0 b
40.3 c
86.6 j
48.8 k
57.8 m
55.8 n
79.3 r
14.7 a
0.0 b
70.4 c
66.4 d
70.3 f
70.2 h
85.4 j
77.9 k
97.9 l
86.2 m
84.9 n
79.0 r

0.0 b
43.7 c
59.2 j
51.9 k
59.9 m
58.6 n
52.6 r

0.0 b
59.6 c
83.0 j
70.2 k
77.7 m
76.6 n
75.0 r
12.9 a
0.0 b
69.2 c
67.3 d
71.7 f
71.7 h
84.5 j
78.9 k
97.3 l
86.6 m
85.4 n
77.1 r
13.9 a
0.0 b
67.7 c
66.1 d
93.3 e
70.7 f
77.0 g
70.5 h
83.9 j
78.5 k
96.4 l
85.6 m
84.8 n
76.5 r

0.0 b
55.8 c
61.2 j
70.6 k
76.5 m
75.9 n
52.7 r
 
NC
NC
NC
NC
NC

0.0 b
69.7 c
86.6 j
78.4 k
86.0 m
84.6 n
79.9 r

0.0 b
37.9 c
58.0 j
49.5 k
56.5 m
55.0 n
50.9 r

0.0 b
38.4 c
59.1 j
59.2 m
57.7 n
50.4 r
   
MP3         15.5 a
0.0 b
69.8 c
64.7 d
68.1 f
68.2 h
86.2 j
72.2 k
97.3 l
81.6 m
79.3 n
82.2 r
                       
MP3=FULL         15.6 a
0.0 b
70.4 c
65.4 d
85.6 e
69.0 f
77.5 g
69.0 h
82.1 i
86.4 j
73.3 k
97.7 l
80.5 n
95.9 p
81.2 q
82.2 r
  14.4 a
0.0 b
60.6 c
60.1 d
76.2 e
62.3 f
67.9 g
62.4 h
80.4 i
66.1 k
95.6 l
72.9 n
94.1 p
79.0 q
78.6 r
                   
MP4  
0.0 b
55.8 c
84.1 r
   
NC
NC
     
NC
NC
     
NC
NC
       
MP4=FULL        
NC
NC
                       
B2PLYP
NC
NC

NC
NC

NC
NC

NC
NC
16.3 a
0.0 b
63.5 c
53.4 d
77.9 e
58.2 f
68.9 g
58.7 h
80.5 i
88.1 j
96.1 l
72.3 m
93.6 p
80.0 q

NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
 
NC
NC

NC
NC
14.2 a
0.0 b
51.1 c
42.9 d
64.5 e
47.1 f
56.6 g
47.7 h
78.4 i
51.9 k
93.5 l
60.1 m
90.9 p
77.9 q
80.2 r

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         17.0 a
0.0 b
56.9 d
59.0 f
59.5 h
96.9 l
                       
Configuration interaction CID  
0.0 b
42.1 c
69.2 j
48.7 k
56.7 m
55.3 n
63.3 r

0.0 b
42.1 c
69.2 j
48.7 k
56.7 m
55.3 n
63.3 r

0.0 b
24.6 c
63.2 j
26.8 k
36.4 m
34.0 n
58.8 r

0.0 b
47.1 c
60.9 j
46.9 k
56.3 m
54.3 n
58.1 r
   
0.0 b
45.5 c
61.3 j
46.6 k
55.7 m
53.8 n
58.0 r
                 
CISD  
0.0 b
41.3 c
69.1 j
48.0 k
56.0 m
54.6 n
63.2 r

0.0 b
41.3 c
69.1 j
48.0 k
56.0 m
54.6 n
63.2 r

0.0 b
23.7 c
63.2 j
26.2 k
35.7 m
33.3 n
58.7 r

0.0 b
46.5 c
60.9 j
46.4 k
55.8 m
53.8 n
58.0 r
   
0.0 b
45.2 c
61.3 j
46.3 k
55.4 m
53.5 n
58.0 r
                 
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
Quadratic configuration interaction QCISD  
0.0 b
55.7 c
91.6 j
64.4 k
72.2 m
70.5 n
85.0 r

0.0 b
30.1 c
66.0 j
38.9 k
46.6 m
45.0 n
59.4 r

0.0 b
12.0 c
60.4 j
16.9 k
26.2 m
23.7 n
54.9 r

0.0 b
65.4 c
85.8 j
67.9 k
77.2 m
74.9 n
81.8 r

0.0 b
65.9 c
86.7 j
69.1 k
77.9 m
75.9 n

0.0 b
29.9 c
57.1 j
43.6 m
41.8 n

0.0 b
39.5 c
59.4 j
43.9 k
52.7 m
50.6 n
54.6 r

NC
NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

0.0 b
38.3 c
59.7 j
50.6 m
48.5 n
 
NC
NC
   
QCISD(T)        
NC
NC
NC
             
NC
NC
       
Coupled Cluster CCD  
0.0 b
32.9 c
66.4 j
41.3 k
49.1 m
47.5 n
59.8 r

0.0 b
32.9 c
66.4 j
41.3 k
49.1 m
47.5 n
59.8 r

0.0 b
15.1 c
60.6 j
19.4 k
28.8 m
26.3 n
55.1 r

0.0 b
68.1 c
85.8 j
70.2 k
79.5 m
77.3 n
81.8 r

0.0 b
42.5 c
60.3 j
45.2 k
54.1 m
52.1 n
56.2 r

0.0 b
32.9 c
57.5 j
46.0 m
44.3 n

0.0 b
41.5 c
59.5 j
54.4 m
52.3 n
54.8 r

NC
NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC

0.0 b
40.9 c
59.9 j
52.8 m
50.7 n
55.8 r
 
NC
NC
   
CCSD        
NC
NC
NC
             
NC
NC
       
CCSD=FULL        
NC
NC
NC
             
NC
NC
       
CCSD(T)        
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.8 a
0.0 b
60.1 c
61.8 d
58.4 f
58.2 h
85.0 j
56.1 k
93.5 l
65.8 m
64.9 n
84.4 r
14.3 a
0.0 b
76.0 c
80.8 d
75.9 f
75.5 h
85.3 j
71.5 k
94.3 l
81.4 m
80.9 n
84.9 r
10.8 a
0.0 b
53.9 c
52.0 d
50.6 f
51.1 h
85.2 j
50.0 k
94.3 l
59.0 m
57.3 n
84.6 r
14.6 a
0.0 b
62.6 c
63.5 d
60.5 f
60.7 h
85.8 j
57.7 k
95.5 l
66.7 m
65.5 n
85.5 r
11.4 a
0.0 b
49.6 c
48.0 d
46.6 f
46.9 h
87.4 j
47.0 k
95.9 l
55.2 m
53.5 n
86.6 r
11.4 a
0.0 b
50.1 c
48.4 d
47.2 f
47.5 h
87.5 j
47.7 k
95.9 l
56.0 m
54.2 n
86.6 r
density functional B1B95 8.6 a
0.0 b
65.3 d
70.4 f
70.0 h
82.6 l
10.1 a
0.0 b
77.9 d
82.4 f
81.7 h
82.5 l
       
B3LYP 10.1 a
0.0 b
56.1 c
49.5 d
51.9 f
52.2 h
75.6 j
54.7 k
84.3 l
63.5 m
62.2 n
74.8 r
11.8 a
0.0 b
65.7 c
60.4 d
62.4 f
62.5 h
76.6 j
85.8 l
73.5 m
72.4 n
75.6 r
10.6 a
0.0 b
49.5 c
40.0 d
43.5 f
44.2 h
76.8 j
47.3 k
83.4 l
55.6 m
53.8 n
76.1 r
13.0 a
0.0 b
55.9 c
48.0 d
50.5 f
51.1 h
78.4 j
53.4 k
88.7 l
61.6 m
60.2 n
77.8 r

0.0 b
45.0 c
34.7 d
39.3 f
39.9 h
76.9 j
86.2 l
53.5 m
51.3 n
75.6 r

0.0 b
44.8 c
34.5 d
39.1 f
39.7 h
76.8 j
86.1 l
53.2 m
51.1 n
75.5 r
Moller Plesset perturbation MP2 4.9 a
0.0 b
42.8 c
42.7 d
48.3 f
48.0 h
76.3 j
56.6 k
87.5 l
66.0 m
64.4 n
66.1 r
8.7 a
0.0 b
74.9 c
76.3 d
80.6 f
79.7 h
77.7 j
87.5 k
89.2 l
96.3 m
94.9 n
68.7 r
5.3 a
0.0 b
33.4 c
33.0 d
39.2 f
39.5 h
74.0 j
49.5 k
87.1 l
57.5 m
56.4 n
63.4 r
9.9 a
0.0 b
61.8 c
63.2 d
67.8 f
67.7 h
77.7 j
76.6 k
91.5 l
83.5 m
82.9 n
68.7 r
6.2 a
0.0 b
32.6 c
33.4 d
38.7 f
38.2 h
77.1 j
48.7 k
89.3 l
54.9 m
53.8 n
68.0 r
6.2 a
0.0 b
32.5 c
33.2 d
38.7 f
38.2 h
76.9 j
49.0 k
89.2 l
55.2 m
54.1 n
67.6 r

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* -2212.4 a
0.0 b
-2170.8 d
-2052.7 e
-2097.5 f
-2082.8 h
-2085.3 l
-2711.3 a
0.0 b
-2677.7 d
-2578.4 e
-2608.3 f
-2602.7 h
-2589.2 l
    -2711.3 a
0.0 b
-2677.7 d
-2578.4 e
-2608.3 f
-2602.7 h
-2589.2 l
MP2FC// B3LYP/6-31G* 16.2 a
0.0 b
68.0 d
72.8 f
73.0 h
100.3 l
       
MP2FC// MP2FC/6-31G*
0.0 b
92.1 e
  13.9 a
0.0 b
88.2 e
66.8 h
97.6 l
-11.3 a
0.0 b
60.5 e
38.3 h
71.6 l
53.1 r
 
Coupled Cluster CCSD// MP2FC/6-31G*       -9.9 a
0.0 b
52.0 e
35.9 h
71.6 l
56.7 r
 
CCSD(T)// MP2FC/6-31G*       -10.1 a
0.0 b
51.1 e
33.2 h
71.1 l
55.0 r
 
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.