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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
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VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Relative enthalpies of isomers - Comparison of 298.15K 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 2.8 sketch of 1,4-Cyclohexadiene
c C6H8 930267 3-Methylenecyclopentene 9.3 sketch of 3-Methylenecyclopentene
d C6H8 694019 Bicyclo[3.1.0]hex-2-ene 52.0 sketch of Bicyclo[3.1.0]hex-2-ene
e C6H8 821078 (E)-hexa-1,3,5-triene 61.6 sketch of (E)-hexa-1,3,5-triene
f C6H8 2612466 (Z)-hexa-1,3,5-triene 65.8 sketch of (Z)-hexa-1,3,5-triene
g C6H8 822413 Bicyclo[2.1.1]hex-2-ene 144.8 sketch of Bicyclo[2.1.1]hex-2-ene
h C6H8 59660649 (Z)-hexa-2,3,4-triene 158.6 sketch of (Z)-hexa-2,3,4-triene
i C6H8 59660650 (E)-hexa-2,3,4-triene 158.6 sketch of (E)-hexa-2,3,4-triene
j C6H8 30830207 Bicyclo[2.2.0]hex-1(4)-ene 197.6 sketch of Bicyclo[2.2.0]hex-1(4)-ene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
-2.0 b
36.3 c
105.7 d
106.4 e
111.1 f
242.8 g
464.4 i
398.9 j
PM3
543.3 i
PM6 0.0 a
-2.9 b
7.7 c
56.0 d
180.9 e
84.4 f
161.9 g
149.3 h
98.9 i
275.2 j
MNDOd 0.0 a
-0.6 b
27.2 c
81.7 d
117.4 e
122.9 f
193.0 g
149.2 h
149.2 i
277.1 j
composite G1 0.0 a
0.9 b
-0.7 c
50.2 d
46.9 e
54.7 f
125.8 g
134.2 h
133.9 i
273.5 j
G2MP2 0.0 a
2.0 b
-0.0 c
46.8 d
48.1 e
55.8 f
119.1 g
136.1 h
135.9 i
269.1 j
G2
NC
NC
NC
NC
NC
NC
NC
NC
NC
G3
NC
NC
NC
NC
NC
NC
NC
NC
NC
G3B3
NC
NC
NC
NC
NC
NC
NC
NC
NC
G3MP2 0.0 a
0.2 b
0.2 c
50.9 d
45.9 e
53.2 f
124.2 g
134.5 h
134.3 i
274.2 j
G4 0.0 a
0.1 b
0.4 c
46.3 d
48.8 e
55.8 f
120.9 g
137.2 h
267.8 j
CBS-Q
NC
NC
NC
molecular mechanics MM3
191.5 d
157.0 e
163.1 f
186.8 g
-134.5 h
367.6 j

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
1.7 b
6.1 c
15.2 d
187.9 e
196.0 f
75.7 g
247.3 h
253.9 j
0.0 a
-1.2 b
3.2 c
58.7 e
67.2 f
135.9 g
145.7 h
332.2 j
0.0 a
-1.2 b
3.2 c
58.7 e
67.2 f
135.9 g
145.7 h
332.2 j
0.0 a
-2.4 b
2.5 c
42.8 e
51.7 f
174.8 g
146.2 h
341.9 j
  0.0 a
-4.9 b
1.5 c
53.8 e
62.9 f
148.8 g
156.3 h
295.7 j

  f
0.0 a
-5.2 b
1.8 c
50.1 e
59.3 f
152.4 g
150.3 h
295.9 j
0.0 a
-5.4 b
0.8 c
58.0 d
45.6 e
54.8 f
151.7 g
150.2 h
298.9 j
0.0 a
-6.8 b
-1.4 c
53.3 d
49.6 e
59.0 f
147.4 g
146.7 h
289.8 j
0.0 a
-6.3 b
-0.2 c
58.7 d
40.8 e
49.9 f
154.4 g
147.9 h
301.9 j
0.0 a
-6.4 b
1.1 c
57.6 d
47.8 e
57.1 f
151.2 g
156.4 h
297.0 j
0.0 a
-6.9 b
-0.4 c
40.7 e
156.2 g
148.1 h
301.4 j
0.0 a
-6.5 b
0.3 c
59.1 d
47.4 e
56.4 f
151.9 g
159.5 h
298.9 j
0.0 a
-6.9 b
-0.2 c
60.2 d
40.2 e
49.1 f
156.8 g
148.2 h
302.8 j
0.0 a
-6.9 b
-0.4 c
40.7 e
156.2 g
148.1 h
148.1 i
301.4 j
density functional LSDA 0.0 a
7.7 b
6.0 c
11.8 d
175.5 e
179.9 f
59.0 g
235.4 h
219.0 j
0.0 a
3.7 b
8.5 c
44.9 d
105.2 e
110.7 f
95.5 g
167.2 h
277.9 j
0.0 a
3.7 b
8.5 c
44.9 d
105.2 e
110.7 f
95.5 g
167.2 h
277.9 j
0.0 a
3.2 b
5.1 c
47.9 d
85.3 e
91.9 f
126.9 g
158.8 h
277.2 j
0.0 a
2.8 b
3.4 c
26.7 d
95.2 e
101.9 f
103.7 g
162.0 h
236.2 j
0.0 a
2.4 b
3.3 c
26.5 d
93.8 e
100.4 f
104.0 g
163.0 h
238.3 j
0.0 a
3.8 b
4.4 c
28.6 d
89.8 e
96.6 f
106.8 g
162.0 h
244.1 j
0.0 a
2.7 b
6.0 c
31.4 d
92.7 e
99.8 f
110.1 g
156.0 h
244.9 j
0.0 a
2.6 b
4.8 c
29.6 d
88.0 e
94.7 f
109.0 g
156.5 h
247.5 j
0.0 a
1.4 b
1.4 c
24.1 d
93.2 e
99.9 f
101.3 g
157.8 h
237.6 j
  0.0 a
2.1 b
4.3 c
27.3 d
93.3 e
100.0 f
102.7 g
169.3 h
240.5 j
0.0 a
1.2 b
3.7 c
29.5 d
84.8 e
91.7 f
112.8 g
156.6 h
249.6 j
0.0 a
1.8 b
3.8 c
27.3 d
91.8 e
98.4 f
106.8 g
170.8 h
244.2 j
  0.0 a
1.2 b
3.7 c
29.5 d
84.8 e
91.7 f
112.8 g
156.6 h
156.6 i
249.6 j
BLYP 0.0 a
8.3 b
2.7 c
43.7 d
119.3 e
125.9 f
95.1 g
176.0 h
0.0 a
3.1 b
0.6 c
40.3 e
48.1 f
129.8 g
104.4 h
286.1 j
0.0 a
3.1 b
286.1 j
0.0 a
3.2 b
-0.6 c
80.2 d
20.5 e
29.0 f
165.6 g
96.6 h
295.0 j
  0.0 a
2.2 b
-1.8 c
61.9 d
28.9 e
37.5 f
146.0 g
100.8 h
263.2 j
0.0 a
3.2 b
-1.3 c
64.3 d
22.2 e
30.9 f
149.3 g
98.4 h
269.2 j
0.0 a
2.1 b
267.8 j
0.0 a
2.1 b
-1.2 c
65.1 d
21.1 e
29.9 f
152.2 g
91.4 h
270.5 j
0.0 a
1.4 b
-3.6 c
60.6 d
26.7 e
35.3 f
145.3 g
92.7 h
263.5 j
  0.0 a
2.0 b
-0.3 c
63.3 d
27.5 e
36.4 f
146.2 g
107.0 h
267.4 j
0.0 a
1.1 b
-2.1 c
65.9 d
16.1 e
24.9 f
156.4 g
273.9 j
0.0 a
1.9 b
-1.3 c
63.0 d
24.6 e
33.2 f
149.5 g
106.6 h
269.6 j
  0.0 a
1.1 b
-2.1 c
65.9 d
16.1 e
24.9 f
156.4 g
89.3 i
273.9 j
B1B95 0.0 a
5.9 b
1.5 c
13.0 d
153.3 e
159.6 f
58.8 g
209.3 h
216.2 j
0.0 a
3.5 b
3.0 c
45.8 d
76.8 e
83.4 f
90.6 g
144.0 h
277.8 j
0.0 a
3.5 b
3.0 c
45.8 d
76.8 e
83.4 f
90.6 g
144.0 h
277.8 j
0.0 a
1.9 b
-0.4 c
50.1 d
55.6 e
63.3 f
125.8 g
133.3 h
279.2 j
0.0 a
4.7 b
2.6 c
32.0 d
71.3 e
79.1 f
107.9 g
143.2 h
243.3 j
0.0 a
0.7 b
-1.8 c
28.5 d
63.5 e
71.4 f
104.8 g
136.9 h
240.5 j
0.0 a
1.7 b
-1.2 c
31.0 d
58.8 e
66.6 f
107.8 g
136.5 h
246.7 j
0.0 a
0.9 b
-0.6 c
32.7 d
61.7 e
69.6 f
108.4 g
131.1 h
243.1 j
0.0 a
0.8 b
-1.7 c
30.9 d
57.4 e
65.1 f
107.5 g
131.5 h
245.7 j
0.0 a
-0.6 b
-4.7 c
26.0 d
61.5 e
69.5 f
101.6 g
129.9 h
236.7 j
  0.0 a
-0.2 b
-1.5 c
29.6 d
61.7 e
69.6 f
104.3 g
141.5 h
241.4 j
0.0 a
4.0 b
1.8 c
34.5 d
61.3 e
69.0 f
113.7 g
138.4 h
252.8 j
0.0 a
3.8 b
2.1 c
33.5 d
66.5 e
110.3 g
150.2 h
248.5 j
  0.0 a
4.0 b
1.8 c
34.5 d
61.3 e
69.0 f
113.7 g
138.4 h
138.4 i
252.8 j
B3LYP 0.0 a
6.5 b
4.4 c
33.3 d
143.7 e
150.3 f
85.9 g
201.1 h
237.3 j
0.0 a
2.0 b
2.9 c
68.5 d
56.8 e
64.3 f
125.8 g
125.3 h
296.0 j
0.0 a
2.0 b
2.9 c
68.5 d
56.8 e
64.4 f
125.8 g
125.3 h
296.0 j
0.0 a
1.7 b
1.3 c
37.6 e
46.0 f
161.8 g
118.6 h
303.1 j
0.0 a
0.7 b
0.2 c
54.5 d
48.0 e
56.4 f
140.6 g
122.3 h
265.3 j
0.0 a
0.5 b
0.2 c
54.1 d
46.5 e
54.9 f
140.5 g
123.4 h
267.5 j
0.0 a
1.5 b
0.7 c
57.0 d
40.2 e
48.5 f
144.2 g
122.1 h
274.4 j
0.0 a
0.4 b
1.5 c
59.4 d
42.6 e
51.3 f
147.5 g
114.3 h
272.0 j
0.0 a
0.3 b
0.5 c
57.8 d
38.3 e
46.8 f
146.5 g
115.2 h
274.9 j
0.0 a
-0.5 b
-1.9 c
53.2 d
43.5 e
51.9 f
140.1 g
114.6 h
267.1 j
0.0 a
-0.1 b
0.1 c
58.2 d
33.8 e
42.3 f
149.4 g
114.1 h
279.1 j
0.0 a
0.0 b
1.2 c
56.1 d
44.4 e
53.0 f
141.3 g
128.8 h
271.1 j
0.0 a
-0.7 b
-0.3 c
58.7 d
33.5 e
42.1 f
150.8 g
278.1 j
0.0 a
-0.0 b
0.4 c
56.6 d
41.5 e
49.8 f
144.9 g
129.3 h
129.9 i
274.2 j
  0.0 a
-0.7 b
-0.3 c
58.7 d
33.5 e
42.1 f
150.8 g
113.3 i
278.1 j
B3LYPultrafine         0.0 a
0.6 b
0.1 c
54.5 d
48.0 e
56.5 f
140.6 g
122.3 h
265.3 j
                     
B3PW91 0.0 a
6.2 b
3.2 c
21.5 d
154.8 e
161.8 f
72.5 g
211.1 h
0.0 a
2.5 b
3.2 c
53.4 d
75.9 e
83.4 f
105.1 g
143.2 h
284.1 j
0.0 a
2.5 b
3.1 c
53.4 d
75.9 e
83.4 f
105.1 g
143.2 h
284.1 j
0.0 a
1.6 b
0.8 c
58.8 d
55.2 e
63.6 f
142.2 g
133.4 h
289.3 j
0.0 a
0.6 b
-0.4 c
38.2 d
65.4 e
73.9 f
120.7 g
136.7 h
249.3 j
0.0 a
0.3 b
-0.5 c
37.8 d
63.8 e
72.2 f
120.7 g
137.5 h
251.3 j
0.0 a
1.2 b
0.1 c
40.1 d
59.2 e
67.6 f
123.6 g
137.5 h
257.3 j
0.0 a
0.2 b
0.9 c
42.5 d
61.6 e
70.2 f
125.8 g
131.6 h
254.8 j
0.0 a
0.1 b
-0.2 c
40.8 d
57.3 e
65.7 f
124.8 g
132.1 h
257.5 j
0.0 a
-0.9 b
-2.8 c
36.7 d
61.3 e
69.8 f
119.7 g
130.3 h
249.4 j
  0.0 a
-0.5 b
0.2 c
39.3 d
62.3 e
70.8 f
121.0 g
142.4 h
253.7 j
0.0 a
-1.3 b
-1.4 c
41.2 d
53.6 e
62.1 f
128.4 g
130.0 h
259.1 j
0.0 a
-0.6 b
-0.6 c
40.0 d
60.8 e
69.0 f
123.9 g
143.8 h
255.7 j
  0.0 a
-1.3 b
-1.4 c
41.2 d
53.6 e
62.1 f
128.4 g
130.0 h
129.9 i
259.1 j
mPW1PW91 0.0 a
5.9 b
3.9 c
17.9 d
163.7 e
170.5 f
68.1 g
221.0 h
226.7 j
0.0 a
2.5 b
4.2 c
50.5 d
83.6 e
90.9 f
101.0 g
153.0 h
280.2 j
0.0 a
2.6 b
4.3 c
50.5 d
83.8 e
91.1 f
101.0 g
153.3 h
285.6 j
0.0 a
1.5 b
1.7 c
56.1 d
62.8 e
70.8 f
138.6 g
143.0 h
290.6 j
0.0 a
0.4 b
0.5 c
35.2 d
72.7 e
80.9 f
116.7 g
146.1 h
244.3 j
0.0 a
0.1 b
0.3 c
34.7 d
71.0 e
79.1 f
116.8 g
146.9 h
246.2 j
0.0 a
1.2 b
1.0 c
37.3 d
66.2 e
74.2 f
119.8 g
146.9 h
252.8 j
0.0 a
0.0 b
1.7 c
39.5 d
68.8 e
77.2 f
121.7 g
141.0 h
249.4 j
0.0 a
-0.1 b
0.5 c
37.8 d
64.2 e
72.3 f
120.7 g
141.2 h
257.0 j
0.0 a
-1.2 b
-2.1 c
33.6 d
68.1 e
76.4 f
115.8 g
139.3 h
248.9 j
  0.0 a
-0.7 b
0.9 c
36.4 d
69.1 e
77.3 f
117.2 g
151.4 h
248.3 j
0.0 a
-1.4 b
-5.7 c
33.3 d
55.4 e
63.7 f
119.5 g
134.0 h
253.7 j

NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-1.4 b
-5.7 c
33.3 d
55.4 e
63.7 f
119.5 g
134.0 h
133.9 i
253.7 j
PBEPBE 0.0 a
7.9 b
2.5 c
26.2 d
141.1 e
147.4 f
75.6 g
198.7 h
0.0 a
3.9 b
2.3 c
53.3 d
71.6 e
78.6 f
100.6 g
135.4 h
271.9 j
0.0 a
3.9 b
2.3 c
53.3 d
71.6 e
78.6 f
100.6 g
135.4 h
271.9 j
0.0 a
3.1 b
-0.0 c
59.3 d
49.0 e
56.9 f
138.8 g
123.0 h
278.7 j
0.0 a
2.3 b
-1.3 c
39.4 d
58.7 e
66.8 f
118.4 g
125.7 h
240.7 j
0.0 a
2.1 b
-1.4 c
39.0 d
57.3 e
65.3 f
118.5 g
126.8 h
242.8 j
0.0 a
3.2 b
-0.7 c
41.2 d
52.2 e
60.4 f
121.2 g
125.6 h
248.6 j
0.0 a
2.2 b
0.2 c
43.1 d
55.5 e
63.9 f
123.1 g
119.8 h
246.0 j
0.0 a
2.1 b
-0.9 c
41.4 d
51.3 e
59.4 f
122.1 g
120.6 h
248.7 j
0.0 a
1.0 b
-3.6 c
37.2 d
55.6 e
63.8 f
116.5 g
120.8 h
240.8 j
0.0 a
1.6 b
-1.5 c
41.0 d
47.8 e
56.0 f
123.6 g
119.4 h
251.4 j
0.0 a
1.6 b
-0.5 c
40.0 d
56.0 e
64.2 f
117.9 g
132.2 h
245.4 j
0.0 a
0.9 b
-2.2 c
41.6 d
47.5 e
55.8 f
125.2 g
118.6 h
250.2 j
0.0 a
1.6 b
-1.2 c
40.3 d
54.1 e
62.2 f
121.0 g
132.8 h
132.8 i
247.2 j
  0.0 a
0.9 b
-2.2 c
41.6 d
47.5 e
55.8 f
125.2 g
118.6 h
118.6 i
250.2 j
PBEPBEultrafine        
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.0 a
4.0 b
4.9 c
44.4 d
140.7 e
147.0 f
88.5 g
203.2 h
0.0 a
3.2 b
3.0 c
61.9 e
68.5 f
116.4 g
309.5 j
0.0 a
3.2 b
3.0 c
61.9 e
68.5 f
116.4 g
138.0 h
309.5 j
0.0 a
3.4 b
1.9 c
46.5 e
53.5 f
148.2 g
134.4 h
317.1 j
  0.0 a
6.0 b
4.9 c
35.5 d
74.3 e
81.7 f
108.6 g
163.6 h
267.8 j

NC
  0.0 a
7.4 b
5.0 c
35.6 d
73.6 e
80.6 f
102.2 g
160.1 h
262.8 j
0.0 a
4.4 b
2.0 c
30.5 d
76.7 e
83.8 f
97.7 g
157.9 h
254.7 j
  0.0 a
5.4 b
5.1 c
38.7 d
71.8 e
79.0 f
104.7 g
166.4 h
263.7 j

  j

NC
 
NC
MP2=FULL   0.0 a
3.3 b
309.6 j

  b
  j
0.0 a
3.5 b
317.2 j
0.0 a
5.4 b
4.8 c
75.1 e
82.7 f
108.9 g
162.3 h
267.0 j

NC
NC
0.0 a
276.5 j
0.0 a
7.2 b
5.9 c
35.8 d
76.5 e
83.9 f
105.4 g
160.6 h
263.3 j
0.0 a
7.5 b
5.1 c
34.2 d
75.1 e
82.0 f
101.1 g
160.7 h
262.9 j
    0.0 a
5.4 b
264.1 j

  j
   
NC
MP3         0.0 a
0.5 b
5.8 c
42.9 d
71.2 e
79.0 f
124.0 g
165.7 h
275.0 j
                     
Configuration interaction CID  
NC

NC

NC
0.0 a
-1.6 b
279.1 j
   
NC
               
CISD  
NC

NC

NC
0.0 a
-1.6 b
279.4 j
   
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.0 a
-0.4 b
310.6 j

NC
NC

NC
NC
0.0 a
-0.5 b
276.7 j

  b
  e
  f
  j

NC
NC
NC

NC
NC

NC
   
NC
       
Coupled Cluster CCD  
NC
NC

NC
NC

NC
NC

  b
  j

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) 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 0.0 a
2.0 b
1.7 c
69.5 d
50.4 e
58.4 f
149.9 g
190.8 h
322.8 j
0.0 a
0.5 b
2.4 c
45.5 d
64.8 e
73.3 f
119.0 g
198.2 h
283.0 j
0.0 a
-1.9 b
-0.3 c
74.2 d
48.1 e
56.4 f
159.3 g
156.7 h
324.7 j
0.0 a
-4.0 b
0.6 c
57.3 d
55.6 e
64.3 f
140.2 g
159.2 h
290.4 j
0.0 a
-3.0 b
-0.8 c
79.9 d
43.8 e
51.7 f
170.3 g
153.7 h
336.3 j
0.0 a
-3.0 b
-0.9 c
79.6 d
44.5 e
52.4 f
169.4 g
153.8 h
335.7 j
density functional B1B95 0.0 a
7.0 b
-2.3 c
35.0 d
65.7 e
72.9 f
94.8 g
172.3 h
251.2 j
0.0 a
7.0 b
-2.4 c
13.4 d
77.7 e
85.0 f
69.9 g
177.4 h
220.4 j
       
B3LYP 0.0 a
7.1 b
-1.4 c
62.3 d
41.7 e
49.3 f
128.4 g
155.7 h
276.0 j
0.0 a
6.8 b
-1.3 c
44.0 d
52.5 e
60.2 f
108.8 g
159.5 h
250.0 j
0.0 a
3.1 b
-1.9 c
69.4 d
39.6 e
47.7 f
143.5 g
128.5 h
282.5 j
0.0 a
2.1 b
-1.4 c
55.1 d
46.3 e
54.6 f
129.7 g
126.3 h
259.7 j
0.0 a
2.1 b
-3.8 c
71.4 d
37.7 e
45.3 f
148.2 g
126.0 h
288.1 j
0.0 a
2.1 b
-3.9 c
71.2 d
37.5 e
45.0 f
148.2 g
125.8 h
288.1 j
Moller Plesset perturbation MP2 0.0 a
8.0 b
-3.0 c
61.3 d
49.6 e
55.6 f
123.9 g
290.1 j
0.0 a
10.5 b
1.8 c
26.4 d
81.7 e
88.2 f
81.5 g
198.3 h
246.9 j
0.0 a
6.8 b
-1.4 c
61.6 d
47.9 e
52.9 f
127.2 g
146.7 h
298.1 j
0.0 a
9.9 b
2.7 c
34.1 d
75.6 e
81.6 f
95.6 g
169.6 h
259.7 j
0.0 a
5.7 b
-1.9 c
69.3 d
44.1 e
49.8 f
138.0 g
137.0 h
305.2 j
0.0 a
5.7 b
-2.1 c
69.2 d
44.3 e
50.0 f
137.1 g
137.0 h
304.5 j

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
53.5 b
65.0 c
-104.0 d
1823.2 e
-69.1 f
82.2 g
154.6 h
149.2 i
608.2 j
  0.0 a
53.5 b
65.0 c
-104.0 d
1823.2 e
-69.1 f
82.2 g
154.6 h
149.2 i
608.2 j
MP2FC// B3LYP/6-31G* 0.0 a
3.9 b
4.7 c
37.2 d
72.0 e
79.4 f
103.7 g
167.7 h
167.8 i
263.2 j
     
MP2FC// MP2FC/6-31G* 0.0 a
5.4 b
78.0 f
167.6 h
  0.0 a
5.4 b
3.2 c
42.1 d
67.5 e
73.4 f
107.4 g
172.0 h
173.1 i
271.0 j
 
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.