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

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

Isomers of C6H8

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H8 592574 1,3-Cyclohexadiene 0.0 sketch of 1,3-Cyclohexadiene
b C6H8 628411 1,4-Cyclohexadiene 2.5 sketch of 1,4-Cyclohexadiene
c C6H8 694019 Bicyclo[3.1.0]hex-2-ene   sketch of Bicyclo[3.1.0]hex-2-ene
d C6H8 821078 1,3,5-Hexatriene, (E)-   sketch of 1,3,5-Hexatriene, (E)-
e C6H8 822413 Bicyclo[2.1.1]hex-2-ene   sketch of Bicyclo[2.1.1]hex-2-ene
f C6H8 930267 3-Methylenecyclopentene   sketch of 3-Methylenecyclopentene
g C6H8 2612466 1,3,5-Hexatriene, (Z)-   sketch of 1,3,5-Hexatriene, (Z)-
h C6H8 30830207 Bicyclo[2.2.0]hex-1(4)-ene   sketch of Bicyclo[2.2.0]hex-1(4)-ene
i C6H8 59660649 cis-2,3,4-Hexatriene   sketch of cis-2,3,4-Hexatriene
j C6H8 59660650 trans-2,3,4-Hexatriene   sketch of trans-2,3,4-Hexatriene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
0.8 b
51.3 c
42.7 d
128.0 e
-2.0 f
50.6 g
272.8 h
128.2 i
127.7 j
G2MP2 0.0 a
1.9 b
47.8 c
43.9 d
121.2 e
-1.3 f
51.7 g
268.5 h
130.0 i
129.7 j
G2 0.0 a
2.0 b
47.9 c
43.8 d
121.6 e
-1.4 f
51.8 g
268.2 h
129.5 i
129.3 j
G3 0.0 a
0.4 b
49.6 c
43.2 d
125.1 e
-1.6 f
50.8 g
272.5 h
127.7 i
127.5 j
G3B3 0.0 a
-0.5 b
48.8 c
43.6 d
123.3 e
-0.8 f
50.7 g
270.4 h
130.3 i
130.2 j
G3MP2 0.0 a
0.1 b
51.9 c
41.7 d
126.3 e
-1.0 f
49.1 g
273.5 h
128.4 i
128.1 j
CBS-Q
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
hartree fock HF 0.0 a
1.5 b
16.6 c
183.4 d
78.3 e
5.4 f
191.7 g
254.0 h
241.2 i
241.1 j
0.0 a
-1.4 b
54.7 d
137.9 e
2.2 f
63.3 g
331.4 h
139.6 i
139.4 j
0.0 a
-1.4 b
54.6 d
137.9 e
2.2 f
63.3 g
331.4 h
139.6 i
139.4 j
0.0 a
-2.6 b
38.6 d
176.8 e
1.4 f
47.6 g
341.3 h
139.9 i
139.8 j

NC
NC
0.0 a
-5.0 b
49.5 d
150.9 e
0.2 f
58.7 g
295.0 h
150.3 i
150.2 j
0.0 a
-4.2 b
59.8 c
42.5 d
155.5 e
0.9 f
51.2 g
304.2 h
150.6 i
150.5 j
0.0 a
-5.4 b
45.8 d
154.5 e
0.7 f
55.1 g
295.2 h
144.2 i
144.1 j
0.0 a
-5.5 b
59.0 c
41.4 d
153.8 e
-0.3 f
50.7 g
298.1 h
144.1 i
144.0 j
0.0 a
-6.9 b
54.3 c
45.4 d
149.5 e
-2.6 f
55.0 g
289.2 h
140.8 i
140.6 j
0.0 a
-6.5 b
59.6 c
36.6 d
156.4 e
-1.3 f
45.8 g
301.1 h
141.9 i
141.7 j
0.0 a
-5.1 b
63.5 c
40.6 d
158.0 e
0.8 f
49.4 g
308.2 h
144.2 i
144.1 j
0.0 a
-6.5 b
58.6 c
43.6 d
153.3 e
-0.0 f
53.0 g
296.3 h
150.3 i
150.2 j
0.0 a
-7.0 b
36.5 d
158.2 e
-1.6 f
300.7 h
142.1 i
141.9 j
0.0 a
-6.6 b
60.1 c
43.3 d
153.9 e
-0.8 f
52.4 g
298.1 h
153.0 i
153.2 j
0.0 a
-6.9 b
61.2 c
36.0 d
158.9 e
-1.5 f
45.0 g
302.0 h
142.2 i
142.0 j
0.0 a
-7.0 b
36.5 d
158.2 e
-1.6 f
300.7 h
142.1 i
141.9 j
density functional LSDA 0.0 a
7.5 b
13.0 c
171.3 d
61.3 e
5.3 f
176.0 g
218.6 h
229.2 i
229.1 j
0.0 a
3.5 b
45.9 c
101.2 d
97.5 e
7.5 f
106.9 g
276.9 h
161.0 i
160.8 j
0.0 a
3.5 b
45.9 c
101.2 d
97.5 e
7.5 f
106.9 g
276.9 h
161.0 i
160.8 j
0.0 a
3.1 b
48.9 c
81.3 d
128.9 e
4.1 f
88.0 g
276.3 h
152.8 i
152.7 j
0.0 a
2.6 b
27.7 c
91.1 d
105.8 e
2.3 f
98.0 g
235.4 h
156.1 i
156.0 j
0.0 a
2.3 b
27.5 c
89.8 d
106.1 e
2.2 f
96.5 g
237.4 h
157.1 i
157.1 j
0.0 a
3.5 b
29.6 c
85.6 d
108.9 e
3.0 f
92.6 g
243.0 h
155.9 i
155.9 j
0.0 a
2.5 b
32.4 c
88.7 d
112.1 e
4.8 f
95.8 g
244.0 h
149.8 i
149.7 j
0.0 a
2.3 b
30.6 c
83.9 d
111.1 e
3.6 f
90.7 g
246.5 h
150.2 i
150.2 j
0.0 a
1.3 b
25.1 c
89.2 d
103.4 e
0.3 f
96.0 g
236.8 h
151.7 i
151.7 j
    0.0 a
1.9 b
28.3 c
89.2 d
104.7 e
3.1 f
96.1 g
239.6 h
163.2 i
163.1 j
0.0 a
0.9 b
30.5 c
80.7 d
114.8 e
2.6 f
87.6 g
248.6 h
150.4 i
150.3 j
0.0 a
1.5 b
28.3 c
87.9 d
108.9 e
2.7 f
94.7 g
243.0 h
163.6 i
163.7 j
  0.0 a
0.9 b
30.5 c
80.7 d
114.8 e
2.6 f
87.6 g
248.6 h
150.4 i
150.4 j
SVWN   0.0 a
3.5 b
46.0 c
101.3 d
97.5 e
7.5 f
106.9 g
276.9 h
161.0 i
160.9 j
    0.0 a
2.6 b
27.8 c
91.1 d
105.8 e
2.3 f
98.0 g
235.4 h
156.1 i
156.0 j
  0.0 a
3.5 b
29.6 c
85.6 d
108.9 e
3.0 f
92.6 g
243.0 h
155.9 i
155.9 j
                   
BLYP 0.0 a
8.1 b
45.0 c
115.2 d
97.4 e
2.0 f
121.9 g
169.6 i
169.5 j
0.0 a
3.0 b
36.5 d
131.8 e
-0.3 f
44.3 g
285.0 h
98.1 i
98.0 j
0.0 a
3.0 b
285.0 h
98.0 j
0.0 a
3.0 b
81.1 c
16.5 d
167.4 e
-1.5 f
25.1 g
293.9 h
90.3 i
90.2 j
0.0 a
2.2 b
63.1 c
26.1 d
148.0 e
-2.9 f
34.8 g
259.9 h
93.3 j
0.0 a
2.0 b
62.8 c
24.9 d
148.0 e
-2.7 f
33.6 g
262.2 h
94.7 i
94.6 j
0.0 a
2.9 b
65.2 c
18.2 d
151.2 e
-2.4 f
26.9 g
268.2 h
92.2 i
92.0 j
0.0 a
1.9 b
266.8 h
83.8 j
0.0 a
1.9 b
66.0 c
17.1 d
154.1 e
-2.2 f
25.9 g
269.5 h
85.0 i
85.0 j
0.0 a
1.3 b
61.6 c
22.7 d
147.2 e
-4.5 f
31.4 g
262.7 h
86.4 i
86.3 j
    0.0 a
1.8 b
64.2 c
23.6 d
148.1 e
-1.4 f
32.5 g
266.4 h
100.8 i
100.7 j
0.0 a
0.9 b
66.9 c
12.1 d
158.3 e
-3.1 f
21.0 g
272.8 h
82.9 j
0.0 a
1.6 b
63.9 c
20.8 d
151.4 e
-2.2 f
29.5 g
268.2 h
98.9 i
99.0 j
  0.0 a
0.9 b
66.9 c
12.1 d
158.3 e
-3.1 f
21.0 g
272.8 h
82.9 j
B1B95 0.0 a
5.7 b
14.3 c
149.0 d
61.2 e
0.8 f
155.6 g
216.0 h
203.0 i
205.2 j
0.0 a
3.3 b
46.9 c
72.8 d
92.7 e
2.0 f
79.5 g
276.8 h
137.7 i
144.8 j
0.0 a
3.3 b
46.9 c
72.8 d
92.7 e
2.0 f
79.5 g
276.8 h
137.7 i
144.8 j
0.0 a
1.8 b
51.2 c
51.5 d
127.9 e
-1.4 f
59.4 g
278.4 h
127.1 i
136.5 j
0.0 a
4.6 b
33.2 c
67.3 d
110.1 e
1.6 f
75.2 g
242.6 h
137.3 i
137.2 j
0.0 a
0.5 b
29.6 c
59.4 d
107.0 e
-2.9 f
67.4 g
239.7 h
130.9 i
167.3 j
0.0 a
1.5 b
32.0 c
54.6 d
109.9 e
-2.4 f
62.6 g
245.8 h
130.4 i
137.8 j
0.0 a
0.7 b
33.7 c
57.6 d
110.6 e
-1.8 f
65.7 g
242.3 h
124.9 i
133.0 j
0.0 a
0.6 b
32.0 c
53.3 d
109.6 e
-2.9 f
61.1 g
244.9 h
125.3 i
133.4 j
0.0 a
-0.7 b
27.1 c
57.5 d
103.8 e
-5.7 f
65.6 g
235.9 h
123.8 i
130.0 j
    0.0 a
-0.4 b
30.6 c
57.7 d
106.4 e
-2.6 f
65.7 g
240.6 h
135.3 i
141.6 j
0.0 a
3.9 b
35.6 c
57.3 d
115.9 e
0.8 f
65.0 g
252.0 h
132.3 i
132.2 j
0.0 a
3.7 b
34.6 c
62.6 d
112.4 e
1.1 f
247.6 h
143.4 i
143.4 j
  0.0 a
3.9 b
35.6 c
57.3 d
115.9 e
0.8 f
65.0 g
252.0 h
132.3 i
132.2 j
B3LYP 0.0 a
6.3 b
34.6 c
139.5 d
88.3 e
3.7 f
146.2 g
237.1 h
194.8 i
194.6 j
0.0 a
1.9 b
69.5 c
52.9 d
127.8 e
2.0 f
60.5 g
295.0 h
119.1 i
118.9 j
0.0 a
1.9 b
69.5 c
52.9 d
127.8 e
2.0 f
60.5 g
295.0 h
119.1 i
118.9 j
0.0 a
1.5 b
33.6 d
163.7 e
0.4 f
42.0 g
302.2 h
112.4 i
112.3 j
0.0 a
0.5 b
55.5 c
43.9 d
142.6 e
-0.8 f
52.4 g
264.5 h
116.3 i
116.2 j
0.0 a
0.3 b
55.1 c
42.4 d
142.6 e
-0.9 f
50.9 g
266.6 h
117.4 i
117.3 j
0.0 a
1.2 b
58.0 c
36.0 d
146.1 e
-0.4 f
44.5 g
273.4 h
116.0 i
115.8 j
0.0 a
0.2 b
60.4 c
38.5 d
149.4 e
0.4 f
47.2 g
271.1 h
108.1 i
108.0 j
0.0 a
0.1 b
58.8 c
34.2 d
148.4 e
-0.5 f
42.8 g
273.9 h
109.0 i
108.9 j
0.0 a
-0.6 b
54.3 c
39.4 d
142.2 e
-2.9 f
48.0 g
266.3 h
108.5 i
108.4 j
0.0 a
-0.4 b
59.1 c
29.8 d
151.3 e
-1.0 f
38.3 g
278.0 h
107.8 i
107.6 j
0.0 a
-0.0 b
62.3 c
31.8 d
153.4 e
0.0 f
40.2 g
282.4 h
109.0 i
108.9 j
0.0 a
-0.1 b
57.0 c
40.4 d
143.3 e
0.2 f
49.0 g
270.2 h
122.6 i
122.6 j
0.0 a
-0.9 b
59.7 c
29.4 d
152.7 e
-1.4 f
38.1 g
277.1 h
107.0 j
0.0 a
-0.2 b
57.6 c
37.6 d
146.8 e
-0.6 f
46.0 g
273.0 h
122.1 i
122.8 j
  0.0 a
-0.9 b
59.7 c
29.4 d
152.7 e
-1.4 f
38.1 g
277.1 h
107.0 j
B3LYPultrafine         0.0 a
0.5 b
55.5 c
44.0 d
142.6 e
-1.0 f
52.5 g
264.5 h
116.3 i
116.2 j
 
NC
NC
            0.0 a
-0.8 b
29.5 d
38.2 g
107.0 j
 
NC
NC
 
B3PW91 0.0 a
6.0 b
22.8 c
150.6 d
74.9 e
2.5 f
157.7 g
204.8 i
204.6 j
0.0 a
2.3 b
54.4 c
71.9 d
107.2 e
2.2 f
79.5 g
283.1 h
137.0 i
136.8 j
0.0 a
2.3 b
54.4 c
71.9 d
107.2 e
2.2 f
79.5 g
283.1 h
137.0 i
136.8 j
0.0 a
1.4 b
59.8 c
51.2 d
144.2 e
-0.1 f
59.6 g
288.5 h
127.1 i
127.0 j
0.0 a
0.4 b
39.3 c
61.3 d
122.8 e
-1.4 f
69.8 g
248.5 h
130.6 i
130.5 j
0.0 a
0.1 b
38.8 c
59.7 d
122.8 e
-1.6 f
68.1 g
250.4 h
131.5 i
131.4 j
0.0 a
0.9 b
41.1 c
55.0 d
125.6 e
-1.0 f
63.4 g
256.4 h
131.3 i
131.2 j
0.0 a
-0.1 b
43.5 c
57.5 d
127.9 e
-0.2 f
66.2 g
254.0 h
125.4 i
125.3 j
0.0 a
-0.2 b
41.8 c
53.2 d
126.9 e
-1.2 f
61.6 g
256.6 h
125.9 i
125.8 j
0.0 a
-1.0 b
37.7 c
57.2 d
121.8 e
-3.8 f
65.8 g
248.6 h
124.2 i
124.1 j
    0.0 a
-0.6 b
40.3 c
58.2 d
123.1 e
-0.9 f
66.7 g
252.8 h
136.2 i
136.2 j
0.0 a
-1.4 b
42.2 c
49.5 d
130.5 e
-2.4 f
58.1 g
258.1 h
123.8 i
123.6 j
0.0 a
-0.8 b
41.0 c
56.8 d
125.9 e
-1.6 f
65.2 g
254.6 h
136.8 i
136.9 j
  0.0 a
-1.4 b
42.2 c
49.5 d
130.5 e
-2.4 f
58.1 g
258.1 h
123.8 i
123.6 j
mPW1PW91 0.0 a
5.7 b
19.2 c
159.4 d
70.5 e
3.2 f
166.4 g
226.6 h
214.7 i
214.6 j
0.0 a
2.4 b
51.5 c
79.6 d
103.1 e
3.3 f
87.0 g
279.2 h
146.8 i
141.2 j
0.0 a
2.4 b
51.5 c
79.8 d
103.1 e
3.3 f
87.2 g
284.6 h
147.1 i
146.9 j
0.0 a
1.3 b
57.1 c
58.7 d
140.7 e
0.8 f
66.8 g
289.8 h
136.8 i
136.7 j
0.0 a
0.3 b
36.3 c
68.6 d
118.8 e
-0.5 f
76.9 g
243.5 h
140.1 i
134.6 j
0.0 a
-0.0 b
35.7 c
66.9 d
118.9 e
-0.7 f
75.1 g
245.4 h
140.9 i
135.4 j
0.0 a
0.9 b
38.3 c
62.0 d
121.9 e
-0.2 f
70.1 g
251.9 h
140.8 i
135.3 j
0.0 a
-0.2 b
40.5 c
64.7 d
123.7 e
0.6 f
73.1 g
248.6 h
134.8 i
129.5 j
0.0 a
-0.3 b
38.8 c
60.0 d
122.8 e
-0.6 f
68.2 g
256.1 h
134.9 i
134.8 j
0.0 a
-1.3 b
34.6 c
64.1 d
117.9 e
-3.1 f
72.4 g
248.1 h
133.2 i
133.1 j
    0.0 a
-0.9 b
37.4 c
65.0 d
119.2 e
-0.2 f
73.3 g
247.5 h
145.2 i
139.7 j
0.0 a
-1.6 b
34.3 c
51.3 d
121.5 e
-6.8 f
59.6 g
252.8 h
127.7 i
127.6 j
0.0 a
-1.0 b
38.3 c
63.5 d
122.1 e
-0.9 f
71.6 g
254.3 h
145.5 i
145.6 j
  0.0 a
-1.6 b
34.3 c
51.3 d
121.5 e
-6.8 f
59.6 g
252.8 h
127.7 i
127.6 j
M06-2X         0.0 a
0.2 b
33.4 c
68.3 d
122.6 e
3.4 f
74.9 g
259.1 h
144.0 i
143.9 j
                       
PBEPBE 0.0 a
7.8 b
27.5 c
136.9 d
78.0 e
1.8 f
143.3 g
192.3 i
192.2 j
0.0 a
3.7 b
54.3 c
67.7 d
102.7 e
1.4 f
74.8 g
270.9 h
129.1 i
129.0 j
0.0 a
3.7 b
54.3 c
67.7 d
102.7 e
1.4 f
74.8 g
270.9 h
129.1 i
128.9 j
0.0 a
2.9 b
60.4 c
45.0 d
140.8 e
-0.9 f
53.0 g
277.7 h
116.8 i
116.7 j
0.0 a
2.2 b
40.4 c
54.7 d
120.5 e
-2.3 f
62.9 g
239.8 h
119.7 i
119.6 j
0.0 a
1.9 b
40.0 c
53.3 d
120.6 e
-2.4 f
61.4 g
241.9 h
120.8 i
120.7 j
0.0 a
2.9 b
42.1 c
48.1 d
123.2 e
-1.8 f
56.4 g
247.6 h
119.4 i
119.3 j
0.0 a
1.9 b
44.1 c
51.4 d
125.1 e
-0.9 f
59.9 g
245.1 h
113.6 i
113.5 j
0.0 a
1.9 b
42.4 c
47.2 d
124.1 e
-1.9 f
55.4 g
114.3 i
114.2 j
0.0 a
0.9 b
38.2 c
51.7 d
118.6 e
-4.5 f
59.8 g
240.0 h
114.6 i
114.5 j
0.0 a
1.4 b
41.9 c
43.8 d
125.6 e
-2.5 f
52.0 g
250.3 h
113.1 i
113.0 j
  0.0 a
1.4 b
41.0 c
52.0 d
119.9 e
-1.5 f
60.3 g
244.4 h
126.0 i
126.0 j
0.0 a
0.7 b
42.6 c
43.4 d
127.2 e
-3.2 f
51.8 g
249.2 h
112.4 i
112.3 j
0.0 a
1.3 b
41.2 c
50.2 d
123.0 e
-2.2 f
58.4 g
245.9 h
125.6 i
125.7 j
  0.0 a
0.7 b
42.6 c
43.4 d
127.2 e
-3.2 f
51.8 g
249.2 h
112.4 i
112.3 j
PBEPBEultrafine         0.0 a
2.1 b
40.4 c
54.7 d
120.5 e
-2.5 f
63.0 g
239.9 h
119.7 i
119.6 j
                       
PBE1PBE         0.0 a
0.3 b
33.3 c
72.3 d
115.2 e
-0.3 f
80.3 g
246.0 h
143.8 i
143.8 j
                       
HSEh1PBE         0.0 a
0.3 b
35.5 c
68.9 d
119.3 e
-0.0 f
77.0 g
249.0 h
140.4 i
140.4 j
                       
TPSSh             0.0 a
2.5 b
39.1 c
45.4 d
117.1 e
-2.7 f
53.4 g
249.2 h
123.6 i
123.5 j
                   
Moller Plesset perturbation MP2 0.0 a
3.8 b
45.8 c
136.3 d
91.0 e
4.1 f
142.8 g
196.7 i
196.6 j
0.0 a
2.8 b
57.6 d
118.4 e
1.8 f
64.3 g
308.1 h
129.3 j
0.0 a
2.8 b
57.6 d
118.4 e
1.8 f
64.3 g
308.1 h
130.5 i
129.3 j
0.0 a
2.8 b
42.0 d
150.1 e
0.7 f
49.1 g
315.7 h
127.8 i
125.9 j
0.0 a
4.9 b
69.8 d
112.4 e
3.8 f
77.4 g
265.4 h
155.8 i
155.8 j
0.0 a
5.4 b
36.6 c
69.9 d
110.7 e
3.9 f
77.2 g
266.3 h
156.9 i
156.9 j

NC
NC
0.0 a
6.4 b
70.7 d
108.4 e
4.8 f
78.0 g
261.7 h
153.3 i
153.3 j
0.0 a
6.6 b
36.6 c
69.1 d
104.2 e
4.1 f
76.0 g
261.1 h
153.4 i
153.4 j
0.0 a
4.1 b
31.5 c
72.5 d
99.8 e
1.0 f
79.8 g
253.7 h
151.5 i
151.5 j
  0.0 a
6.0 b
43.2 c
63.5 d
115.5 e
4.9 f
65.1 g
275.1 h
152.7 i
153.6 j
0.0 a
5.0 b
39.6 c
67.5 d
106.7 e
4.1 f
74.8 g
262.5 h
159.9 i
159.9 j
0.0 a
37.4 c
71.1 g
263.5 h
153.6 i
153.5 j
     
MP2=FULL   0.0 a
2.8 b
308.1 h
129.5 j
0.0 a
2.9 b
308.1 h
129.5 j
0.0 a
2.9 b
315.7 h
126.0 j
0.0 a
4.9 b
70.7 d
111.0 e
3.8 f
78.4 g
265.6 h
155.8 i
155.7 j

NC
NC
NC
0.0 a
275.2 h
157.3 j
0.0 a
6.4 b
36.8 c
72.1 d
107.5 e
4.9 f
79.4 g
261.8 h
153.9 i
153.9 j
0.0 a
6.7 b
35.2 c
70.5 d
103.2 e
4.2 f
77.5 g
261.2 h
154.1 i
154.1 j
      0.0 a
5.0 b
263.0 h
159.4 j
0.0 a
33.7 c
266.5 h
153.5 j
     
MP3         0.0 a
0.1 b
43.9 c
66.7 d
126.2 e
4.6 f
74.6 g
273.9 h
159.0 i
159.0 j
                       
MP3=FULL         0.0 a
0.1 b
43.1 c
67.5 d
124.8 e
4.0 f
75.5 g
274.1 h
158.9 i
158.8 j
  0.0 a
2.0 b
46.7 c
60.0 d
128.4 e
4.3 f
66.4 g
281.6 h
160.0 i
159.9 j
                   
B2PLYP         0.0 a
1.6 b
50.4 c
53.6 d
132.9 e
0.9 f
61.7 g
267.7 h
131.3 i
131.3 j
                0.0 a
0.4 b
53.7 c
41.7 d
138.9 e
0.1 f
49.5 g
275.3 h
124.2 i
     
Configuration interaction CID  
NC
NC

NC
NC

NC
NC
0.0 a
-1.9 b
278.2 h
161.4 j
   
NC
NC
                 
CISD  
NC
NC

NC
NC

NC
NC
0.0 a
-1.9 b
278.5 h
160.6 j
   
NC
NC
                 
Quadratic configuration interaction QCISD   0.0 a
-0.7 b
309.4 h
125.5 j

NC
NC
NC

NC
NC
NC
0.0 a
-0.9 b
275.6 h
150.3 j

NC
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC

NC
NC
     
NC
NC
       
Coupled Cluster CCD  
NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC

NC
NC
NC
       
NC
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
1.6 b
70.3 c
46.2 d
151.9 e
0.4 f
54.4 g
321.4 h
183.9 i
183.9 j
0.0 a
0.1 b
46.4 c
60.6 d
121.1 e
1.2 f
69.2 g
280.8 h
191.5 i
191.2 j
0.0 a
-2.2 b
75.1 c
43.9 d
161.4 e
-1.4 f
52.3 g
323.9 h
150.6 i
150.5 j
0.0 a
-4.3 b
58.3 c
51.3 d
142.3 e
-0.4 f
60.2 g
289.7 h
153.3 i
153.1 j
0.0 a
-3.1 b
80.9 c
39.6 d
172.4 e
-1.8 f
47.6 g
335.5 h
147.5 i
147.1 j
0.0 a
-3.2 b
80.6 c
40.3 d
171.4 e
-1.9 f
48.3 g
335.0 h
147.7 i
147.3 j
density functional B1B95 0.0 a
6.6 b
35.9 c
61.7 d
96.8 e
-3.5 f
69.1 g
249.4 h
165.7 i
165.3 j
0.0 a
6.5 b
14.2 c
73.6 d
72.0 e
-3.6 f
81.2 g
218.2 h
170.7 i
170.3 j
       
B3LYP 0.0 a
6.6 b
63.0 c
37.7 d
130.3 e
-2.6 f
45.5 g
274.2 h
148.9 i
148.5 j
0.0 a
6.3 b
44.7 c
48.4 d
110.8 e
-2.6 f
56.3 g
247.7 h
152.7 i
152.1 j
0.0 a
2.8 b
70.3 c
35.6 d
145.4 e
-2.8 f
43.7 g
281.5 h
122.5 i
122.4 j
0.0 a
1.9 b
56.0 c
42.2 d
131.7 e
-2.6 f
50.6 g
258.7 h
120.4 i
120.3 j
0.0 a
1.9 b
72.3 c
33.7 d
150.2 e
-4.8 f
41.4 g
287.2 h
119.6 i
119.0 j
0.0 a
1.9 b
72.1 c
33.4 d
150.2 e
-4.9 f
41.2 g
287.2 h
119.4 i
118.8 j
Moller Plesset perturbation MP2 0.0 a
7.2 b
62.3 c
45.1 d
125.9 e
-4.4 f
51.2 g
288.1 h
161.5 j
0.0 a
9.7 b
27.2 c
77.3 d
83.5 e
0.6 f
83.9 g
245.1 h
191.2 i
190.3 j
0.0 a
6.7 b
62.8 c
43.0 d
129.3 e
-2.4 f
46.7 g
296.1 h
140.1 i
136.6 j
0.0 a
8.9 b
35.1 c
70.9 d
97.7 e
1.8 f
76.5 g
257.7 h
162.8 i
162.9 j
0.0 a
5.3 b
70.5 c
39.4 d
140.1 e
-3.2 f
45.2 g
303.2 h
130.5 i
129.8 j
0.0 a
5.3 b
70.3 c
39.6 d
139.1 e
-3.4 f
45.4 g
302.5 h
130.5 i
129.8 j

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*
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
53.4 b
-103.0 c
1818.9 d
84.3 e
63.7 f
-73.2 g
607.5 h
148.5 i
143.0 j
    0.0 a
53.4 b
-103.0 c
1818.9 d
84.3 e
63.7 f
-73.2 g
607.5 h
148.5 i
143.0 j
MP2FC// B3LYP/6-31G* 0.0 a
3.7 b
38.2 c
67.9 d
105.7 e
3.6 f
75.3 g
262.3 h
161.7 i
161.7 j
       
MP2FC// MP2FC/6-31G*
NC
NC
NC
 
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
 
Coupled Cluster CCSD// MP2FC/6-31G*      
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
CCSD(T)// MP2FC/6-31G*      
NC
NC
NC
NC
NC
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.