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

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

Isomers of C6H12

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 1-Butene, 2,3-dimethyl-   sketch of 1-Butene, 2,3-dimethyl-
d C6H12 563791 2-Butene, 2,3-dimethyl-   sketch of 2-Butene, 2,3-dimethyl-
e C6H12 592416 1-Hexene   sketch of 1-Hexene
f C6H12 616126 2-Pentene, 3-methyl-, (E)-   sketch of 2-Pentene, 3-methyl-, (E)-
g C6H12 760214 Pentane, 3-methylene-   sketch of Pentane, 3-methylene-
h C6H12 922623 2-Pentene, 3-methyl-, (Z)-   sketch of 2-Pentene, 3-methyl-, (Z)-
i C6H12 2398096 cis-1,3-dimethylcyclobutane   sketch of cis-1,3-dimethylcyclobutane
j C6H12 2398109 trans-1,3-dimethylcyclobutane   sketch of trans-1,3-dimethylcyclobutane
k C6H12 4050457 2-Hexene, (E)-   sketch of 2-Hexene, (E)-
l C6H12 4806615 Cyclobutane, ethyl- 91.5 sketch of Cyclobutane, ethyl-
m C6H12 7688213 2-Hexene, (Z)-   sketch of 2-Hexene, (Z)-
n C6H12 15679013 cis-1,2-dimethylcyclobutane   sketch of cis-1,2-dimethylcyclobutane
o C6H12 15679024 trans-1,2-dimethylcyclobutane   sketch of trans-1,2-dimethylcyclobutane
p 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
semi-empirical AM1
346.3 k
PM3
  k
composite G1 9.7 a
0.0 b
40.6 c
33.1 d
62.5 e
48.0 g
40.4 h
G2MP2 10.1 a
0.0 b
42.1 c
35.2 d
63.6 e
49.9 g
42.1 h
G2 10.0 a
0.0 b
42.0 c
34.9 d
63.4 e
49.6 g
41.7 h
G3 10.3 a
0.0 b
41.8 c
33.9 d
62.7 e
41.7 f
49.6 g
41.4 h
87.9 l
G3B3 10.9 a
0.0 b
43.2 c
35.8 d
62.5 e
42.7 f
51.4 g
42.8 h
88.8 l
G3MP2 NC
NC
NC
NC
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
hartree fock HF 16.3 a
0.0 b
190.3 c
175.7 d
201.4 e
178.4 f
189.1 g
178.3 h
111.7 l 		14.2 a
0.0 b
72.1 c
72.9 d
84.2 e
70.5 f
74.1 g
70.3 h
107.0 l 		14.2 a
0.0 b
72.1 c
72.9 d
84.3 e
70.5 f
74.1 g
70.3 h
107.0 l 		13.8 a
0.0 b
54.2 c
50.3 d
63.3 e
46.4 f
55.0 g
46.7 h
101.0 l 		17.2 a
0.0 b
69.1 c
63.5 d
75.8 e
61.4 f
69.0 g
61.6 h
67.0 k
98.6 l
91.5 p 		16.8 a
0.0 b
66.4 c
64.4 d
73.3 e
59.0 f
66.6 g
59.3 h
97.6 l
0.0 b
59.1 c
56.9 d
65.0 e
53.5 f
59.0 g
53.9 h
96.4 l 		16.8 a
0.0 b
63.3 c
63.1 d
69.0 e
57.0 f
63.3 g
57.3 h
98.7 l 		16.1 a
0.0 b
58.4 c
55.7 d
64.8 e
52.5 f
58.5 g
52.9 h
96.5 l 		16.5 a
0.0 b
63.0 c
57.5 d
70.3 e
55.8 f
63.3 g
56.1 h
97.0 l 		15.8 a
0.0 b
53.6 c
51.0 d
59.5 e
48.0 f
53.7 g
48.3 h
95.6 l 		15.7 a
0.0 b
56.8 c
55.4 d
58.1 e
51.7 f
56.7 g
52.0 h
83.1 i
90.0 j
97.4 l
97.0 n
83.0 o
89.7 p 		17.0 a
0.0 b
61.6 c
57.7 d
67.4 e
55.0 f
62.2 g
55.4 h
98.1 l 		15.7 a
0.0 b
54.2 c
51.0 d
48.1 f
54.2 g
48.5 h
96.1 l 		16.5 a
0.0 b
61.5 c
66.8 e
57.0 f
61.8 g
57.2 h
98.4 l 		15.8 a
0.0 b
53.3 c
50.2 d
47.2 f
53.2 g
47.6 h
96.0 l 		15.7 a
0.0 b
54.2 c
51.0 d
48.1 f
54.2 g
48.5 h
96.1 l
density functional LSDA 20.8 a
0.0 b
182.7 c
156.5 d
202.7 e
169.6 f
187.1 g
170.4 h
114.1 l 		23.5 a
0.0 b
110.7 c
97.9 d
135.6 e
108.8 f
120.6 g
109.8 h
117.8 l 		23.5 a
0.0 b
110.7 c
97.9 d
135.6 e
108.8 f
120.6 g
109.8 h
117.8 l 		21.3 a
0.0 b
88.7 c
67.5 d
112.6 e
81.4 f
97.4 g
82.9 h
110.1 l 		22.1 a
0.0 b
97.6 c
76.2 d
121.3 e
90.1 f
105.8 g
91.5 h
105.5 l 		21.7 a
0.0 b
96.1 c
74.8 d
119.5 e
88.9 f
104.6 g
90.3 h
104.9 l 		19.7 a
0.0 b
89.8 c
71.5 d
112.1 e
84.0 f
98.0 g
85.7 h
102.4 l 		21.7 a
0.0 b
95.1 c
78.2 d
116.8 e
89.7 f
103.4 g
91.2 h
107.3 l 		20.3 a
0.0 b
88.9 c
71.6 d
111.5 e
83.6 f
97.6 g
85.2 h
103.8 l 		20.3 a
0.0 b
93.5 c
72.5 d
118.7 e
87.2 f
102.8 g
88.6 h
104.1 l 		    21.0 a
0.0 b
96.7 c
77.4 d
118.2 e
90.3 f
91.8 h
105.3 l 		19.1 a
0.0 b
84.5 c
65.9 d
106.8 e
78.7 f
93.5 g
80.4 h
102.8 l 		19.5 a
0.0 b
92.1 c
75.1 d
115.4 e
87.9 f
101.2 g
89.6 h
103.5 l 		  19.1 a
0.0 b
84.5 c
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
110.7 c
97.9 d
137.3 e
108.8 f
121.6 g
111.2 h
110.9 i
112.2 j
117.8 l
113.8 n
107.2 o
105.5 p 		    22.3 a
0.0 b
97.6 c
76.2 d
123.0 e
90.1 f
106.6 g
91.5 h
89.8 i
99.2 j
105.4 l
101.7 n
89.4 o
93.8 p 		  19.9 a
0.0 b
89.8 c
71.6 d
113.3 e
84.0 f
98.8 g
85.7 h
86.0 i
95.4 j
102.4 l
98.4 n
85.4 o
89.6 p 		                   
BLYP 13.9 a
0.0 b
133.1 c
113.5 d
146.2 e
119.0 f
132.4 g
119.3 h
94.1 l 		14.0 a
0.0 b
60.8 c
52.2 d
73.1 e
53.6 f
62.8 g
54.0 h
95.6 l
0.0 b
51.7 d 		13.6 a
0.0 b
38.8 c
22.4 d
51.1 e
27.2 f
40.0 g
28.0 h
86.5 l 		15.1 a
0.0 b
47.4 c
30.6 d
59.6 e
35.3 f
48.1 g
36.1 h
87.6 l 		14.9 a
0.0 b
46.8 c
31.1 d
58.3 e
35.1 f
47.9 g
35.0 h
87.4 l 		12.5 a
0.0 b
38.9 c
25.4 d
48.7 e
28.6 f
39.8 g
29.4 h
83.8 l
0.0 b
29.2 d 		12.8 a
0.0 b
38.8 c
48.4 e
28.0 f
39.4 g
29.0 h
84.9 l 		13.5 a
0.0 b
43.1 c
27.1 d
56.2 e
32.2 f
44.7 g
32.9 h
86.3 l 		    15.3 a
0.0 b
48.7 c
35.1 d
57.6 e
38.0 f
50.0 g
39.0 h
84.2 l 		11.8 a
0.0 b
33.5 c
19.6 d
42.5 e
22.4 f
34.0 g
23.3 h
83.4 l 		12.6 a
0.0 b
43.7 c
31.7 d
53.3 e
35.1 f
45.2 g
35.7 h
85.3 l 		  11.8 a
0.0 b
33.5 c
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
159.7 c
138.9 d
173.7 e
147.3 f
159.6 g
147.0 h
96.1 l 		15.3 a
0.0 b
87.1 c
79.8 d
104.2 e
84.7 f
93.4 g
84.4 h
100.9 l 		15.3 a
0.0 b
87.1 c
79.8 d
104.2 e
84.7 f
93.4 g
84.4 h
100.9 l 		13.1 a
0.0 b
65.0 c
48.4 d
79.2 e
56.0 f
68.8 g
56.4 h
92.7 l 		14.4 a
0.0 b
75.5 c
57.5 d
89.0 e
66.3 f
78.8 g
66.6 h
89.7 l 		14.3 a
0.0 b
72.4 c
55.7 d
85.5 e
63.2 f
75.9 g
63.6 h
88.6 l 		12.9 a
0.0 b
66.5 c
53.4 d
78.8 e
58.9 f
70.0 g
59.3 h
86.7 l 		14.1 a
0.0 b
70.0 c
57.2 d
82.9 e
62.4 f
73.7 g
62.8 h
90.2 l 		12.9 a
0.0 b
64.9 c
52.2 d
78.1 e
57.7 f
68.6 g
58.2 h
87.3 l 		12.7 a
0.0 b
69.3 c
52.6 d
83.3 e
60.3 f
73.1 g
60.8 h
87.3 l 		    13.9 a
0.0 b
72.3 c
56.7 d
82.3 e
63.4 f
75.7 g
64.0 h
88.6 l 		11.7 a
0.0 b
63.0 c
46.5 d
75.7 e
55.5 f
66.1 g
56.3 h
87.2 l 		13.1 a
0.0 b
70.6 c
58.4 d
82.9 e
64.5 f
74.8 g
64.9 h
88.7 l 		  11.7 a
0.0 b
63.0 c
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
153.0 c
133.8 d
166.4 e
139.6 f
152.9 g
139.9 h
100.8 l 		15.5 a
0.0 b
73.0 c
65.6 d
86.5 e
67.6 f
76.0 g
67.9 h
102.1 l 		15.5 a
0.0 b
73.0 c
66.1 d
86.5 e
67.6 f
76.0 g
67.9 h
102.1 l 		14.7 a
0.0 b
51.7 c
36.7 d
64.3 e
41.2 f
53.6 g
42.0 h
95.2 l 		16.5 a
0.0 b
61.4 c
46.2 d
73.6 e
50.6 f
62.9 g
51.3 h
62.3 k
93.1 l 		16.2 a
0.0 b
60.2 c
45.4 d
71.9 e
49.7 f
62.0 g
50.5 h
92.6 l 		14.3 a
0.0 b
52.9 c
41.5 d
63.1 e
44.0 f
54.5 g
44.7 h
89.9 l 		15.6 a
0.0 b
56.7 c
45.2 d
66.5 e
47.0 f
58.0 g
47.7 h
93.4 l 		14.6 a
0.0 b
51.8 c
39.6 d
62.1 e
42.6 f
53.4 g
43.5 h
90.8 l 		15.1 a
0.0 b
56.2 c
41.3 d
69.2 e
46.3 f
58.4 g
47.0 h
91.8 l 		13.4 a
0.0 b
45.9 c
33.8 d
56.3 e
37.1 f
47.7 g
37.9 h
89.2 l 		14.3 a
0.0 b
49.0 c
37.4 d
55.4 e
40.2 f
50.3 g
40.9 h
76.4 i
82.3 j
91.1 l
88.3 n
76.2 o
81.6 p 		16.5 a
0.0 b
60.7 c
48.1 d
70.2 e
51.1 f
62.7 g
93.5 l 		13.7 a
0.0 b
46.9 c
34.2 d
56.6 e
37.3 f
48.4 g
38.2 h
89.7 l 		14.6 a
0.0 b
56.1 c
45.2 d
66.4 e
49.0 f
58.3 g
91.6 l 		  13.7 a
0.0 b
46.9 c
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
61.0 c
45.8 d
73.5 e
50.3 f
62.5 g
51.0 h
92.8 l 		                       
B3PW91 14.6 a
0.0 b
164.3 c
144.2 d
177.1 e
149.9 f
163.9 g
150.1 h
100.8 l 		15.6 a
0.0 b
89.9 c
82.9 d
104.6 e
85.1 f
94.0 g
84.7 h
104.5 l 		15.6 a
0.0 b
89.9 c
82.4 d
104.6 e
85.1 f
94.0 g
84.7 h
104.5 l 		14.2 a
0.0 b
67.5 c
51.1 d
80.2 e
56.5 f
69.9 g
57.3 h
96.5 l 		15.9 a
0.0 b
77.2 c
60.7 d
89.4 e
65.9 f
79.0 g
66.6 h
93.6 l 		15.5 a
0.0 b
75.4 c
59.0 d
87.3 e
64.4 f
77.6 g
65.2 h
92.9 l 		14.2 a
0.0 b
69.8 c
56.1 d
80.7 e
60.3 f
71.8 g
61.1 h
91.0 l 		15.5 a
0.0 b
73.5 c
60.3 d
84.1 e
63.7 f
64.4 h
94.6 l 		14.3 a
0.0 b
68.0 c
54.4 d
79.4 e
58.5 f
70.4 g
59.3 h
91.7 l 		14.4 a
0.0 b
71.9 c
55.3 d
84.9 e
61.3 f
74.5 g
62.0 h
92.0 l 		    15.5 a
0.0 b
75.2 c
60.2 d
85.4 e
64.6 f
77.5 g
65.5 h
93.3 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 		14.3 a
0.0 b
72.3 c
59.4 d
83.3 e
63.8 f
74.9 g
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
171.8 c
151.9 d
185.3 e
158.0 f
171.9 g
158.2 h
103.6 l 		16.5 a
0.0 b
95.8 c
89.2 d
111.8 e
92.3 f
100.8 g
92.7 h
107.1 l 		16.6 a
0.0 b
96.3 c
89.8 d
112.1 e
92.8 f
101.2 g
93.2 h
107.3 l 		15.0 a
0.0 b
73.6 c
58.0 d
87.2 e
63.7 f
76.5 g
64.3 h
99.2 l 		16.8 a
0.0 b
83.0 c
67.3 d
96.0 e
72.8 f
85.4 g
73.4 h
96.0 l 		16.3 a
0.0 b
81.0 c
65.4 d
93.9 e
71.1 f
83.8 g
71.8 h
95.2 l 		14.9 a
0.0 b
75.1 c
62.3 d
66.8 f
77.8 g
67.5 h
93.2 l 		16.3 a
0.0 b
78.9 c
66.4 d
90.6 e
70.2 f
81.7 g
70.9 h
96.9 l 		15.0 a
0.0 b
73.2 c
60.2 d
85.6 e
64.8 f
76.1 g
65.5 h
93.8 l 		15.1 a
0.0 b
77.4 c
61.4 d
91.0 e
67.7 f
80.4 g
68.3 h
94.1 l 		    16.2 a
0.0 b
80.2 c
65.9 d
91.5 e
70.7 f
83.1 g
71.5 h 		13.9 a
0.0 b
69.2 c
54.9 d
80.8 e
60.1 f
72.1 g
60.8 h
92.9 l 		14.9 a
0.0 b
77.2 c
65.1 d
89.1 e
69.7 f
80.5 g
70.4 h
94.6 l 		  13.9 a
0.0 b
69.2 c
54.9 d
80.8 e
60.1 f
72.1 g
60.8 h
92.9 l
M06-2X         19.0 a
0.0 b
74.0 c
64.3 d
90.9 e
70.1 f
79.0 g
69.6 h
86.3 i
93.5 j
97.8 l
96.3 n
85.2 o
88.9 p 		                       
PBEPBE 15.1 a
0.0 b
153.5 c
131.5 d
168.1 e
139.0 f
153.9 g
139.4 h
98.3 l 		16.1 a
0.0 b
87.2 c
77.8 d
103.5 e
82.2 f
92.3 g
82.7 h
102.2 l 		16.1 a
0.0 b
87.2 c
77.8 d
103.5 e
82.2 f
92.2 g
82.7 h
102.2 l 		14.8 a
0.0 b
63.1 c
45.1 d
77.9 e
52.2 f
66.6 g
53.0 h
94.7 l 		16.1 a
0.0 b
72.0 c
53.4 d
86.5 e
60.6 f
74.9 g
61.3 h
91.5 l 		15.8 a
0.0 b
70.5 c
52.2 d
84.7 e
59.4 f
73.8 g
60.2 h
90.9 l 		13.8 a
0.0 b
64.0 c
48.7 d
76.9 e
54.5 f
66.9 g
55.3 h
88.1 l 		15.3 a
0.0 b
68.9 c
53.2 d
81.4 e
58.9 f
71.8 g
59.6 h
92.0 l 		14.0 a
0.0 b
63.5 c
48.0 d
76.8 e
53.7 f
66.8 g
54.7 h
89.1 l 		14.3 a
0.0 b
67.4 c
49.1 d
82.8 e
56.9 f
71.2 g
57.6 h
89.6 l 		12.6 a
0.0 b
58.2 c
42.6 d
71.6 e
48.8 f
61.8 g
49.7 h
87.2 l 		  15.7 a
0.0 b
71.1 c
54.8 d
83.2 e
60.6 f
74.4 g
91.0 l 		12.7 a
0.0 b
59.1 c
42.6 d
71.8 e
48.9 f
62.4 g
49.8 h
87.7 l 		13.7 a
0.0 b
67.1 c
52.4 d
80.1 e
58.8 f
70.7 g
59.6 h
89.1 l 		  12.7 a
0.0 b
59.1 c
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
71.3 c
52.8 d
86.4 e
60.1 f
74.3 g
60.9 h
91.1 l 		                       
HSEh1PBE         17.9 a
0.0 b
83.1 c
67.1 d
95.5 e
73.4 f
86.6 g
74.1 h
81.8 i
89.4 j
97.1 l
94.4 n
81.5 o
87.5 p 		                       
Moller Plesset perturbation MP2FC 13.3 a
0.0 b
137.0 c
122.2 d
153.3 e
127.0 f
137.8 g
126.9 h
104.3 l 		12.3 a
0.0 b
61.8 c
59.2 d
84.5 e
63.7 f
68.2 g
62.6 h
105.4 l 		12.3 a
0.0 b
61.8 c
59.2 d
84.5 e
63.7 f
68.2 g
62.6 h
105.4 l 		10.9 a
0.0 b
42.8 c
33.1 d
64.9 e
39.8 f
48.7 g
39.9 h
99.5 l 		14.5 a
0.0 b
72.3 c
93.4 e
78.1 g
69.3 h
97.5 l 		15.4 a
0.0 b
73.0 c
67.6 d
94.1 e
70.6 f
78.7 g
70.6 h
98.5 l 		13.0 a
0.0 b
62.4 c
58.2 d
84.3 e
62.7 f
67.9 g
62.2 h
95.3 l 		12.7 a
0.0 b
71.4 c
68.6 d
92.5 e
70.6 f
77.4 g
70.6 h
96.9 l 		13.6 a
0.0 b
69.5 c
65.1 d
91.7 e
69.5 f
75.8 g
69.4 h
95.9 l 		14.1 a
0.0 b
73.8 c
65.7 d
98.0 e
72.7 f
80.9 g
72.4 h
97.1 l 		  11.7 a
0.0 b
60.9 c
57.9 d
79.9 e
61.8 f
66.4 g
61.8 h
78.1 i
89.8 j
94.0 l
94.4 n
76.8 o
81.3 p 		15.3 a
0.0 b
71.9 c
65.7 d
92.4 e
70.8 f
78.3 g
70.8 h
98.7 l 		       
MP2FU         14.7 a
0.0 b
72.9 c
66.4 d
94.6 e
70.3 f
79.0 g
70.2 h
97.9 l 		    12.9 a
0.0 b
72.4 c
67.3 d
94.0 e
71.7 f
78.6 g
71.7 h
97.3 l 		13.9 a
0.0 b
70.6 c
66.1 d
93.3 e
70.7 f
77.0 g
70.5 h
96.4 l 		               
MP3         15.5 a
0.0 b
71.7 c
64.7 d
86.9 e
68.1 f
76.7 g
68.2 h
97.3 l 		                       
B2PLYP         16.3 a
0.0 b
65.7 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
93.6 n
80.0 o
85.1 p 		  14.3 a
0.0 b
56.4 c
48.1 d
67.3 e
51.2 f
59.7 g
51.8 h
77.4 i
84.9 j
93.3 l
90.8 n
76.8 o
81.3 p 		                   
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
63.5 c
61.8 d
72.7 e
58.4 f
64.1 g
58.2 h
93.5 l 		14.3 a
0.0 b
79.7 c
80.8 d
87.5 e
75.9 f
80.3 g
75.5 h
94.3 l 		10.8 a
0.0 b
56.7 c
52.0 d
65.7 e
50.6 f
57.3 g
51.1 h
94.3 l 		14.6 a
0.0 b
65.6 c
63.5 d
72.7 e
60.5 f
65.8 g
60.7 h
95.5 l 		11.4 a
0.0 b
52.8 c
48.0 d
62.3 e
46.6 f
53.0 g
46.9 h
95.9 l 		11.4 a
0.0 b
53.3 c
48.4 d
63.0 e
47.2 f
53.6 g
47.5 h
95.9 l
density functional B1B95 8.6 a
0.0 b
77.1 c
65.3 d
91.5 e
70.4 f
81.3 g
70.0 h
82.6 l 		10.1 a
0.0 b
88.2 c
77.9 d
102.9 e
82.4 f
92.5 g
81.7 h
82.5 l 		       
B3LYP 10.1 a
0.0 b
59.2 c
49.5 d
72.1 e
51.9 f
60.8 g
52.2 h
84.3 l 		11.8 a
0.0 b
69.0 c
60.4 d
82.3 e
62.4 f
70.8 g
62.5 h
85.8 l 		10.6 a
0.0 b
51.8 c
40.0 d
64.1 e
43.5 f
53.3 g
44.2 h
83.4 l 		13.0 a
0.0 b
58.2 c
48.0 d
70.2 e
50.5 f
59.6 g
51.1 h
88.7 l
0.0 b
47.8 c
34.7 d
62.5 e
39.3 f
49.4 g
39.9 h
86.2 l
0.0 b
47.7 c
34.5 d
62.3 e
39.1 f
49.2 g
39.7 h
86.1 l
Moller Plesset perturbation MP2FC 4.9 a
0.0 b
46.5 c
42.7 d
70.8 e
48.3 f
53.2 g
48.0 h
87.5 l 		8.7 a
0.0 b
78.6 c
76.3 d
102.4 e
80.6 f
85.9 g
79.7 h
89.2 l 		5.3 a
0.0 b
37.9 c
33.0 d
63.6 e
39.2 f
43.4 g
39.5 h
87.1 l 		9.9 a
0.0 b
66.1 c
63.2 d
91.1 e
67.8 f
72.3 g
67.7 h
91.5 l 		6.2 a
0.0 b
36.7 c
33.4 d
61.3 e
38.7 f
42.6 g
38.2 h
89.3 l 		6.2 a
0.0 b
36.5 c
33.2 d
61.6 e
38.7 f
42.6 g
38.2 h
89.2 l
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
-2087.9 c
-2170.8 d
-2052.7 e
-2097.5 f
-2090.6 g
-2082.8 h
-2085.3 l 		-2711.3 a
0.0 b
-2611.8 c
-2677.7 d
-2578.4 e
-2608.3 f
-2613.0 g
-2602.7 h
-2589.2 l 		    -2711.3 a
0.0 b
-2611.8 c
-2677.7 d
-2578.4 e
-2608.3 f
-2613.0 g
-2602.7 h
-2589.2 l
MP2FC// B3LYP/6-31G* 16.2 a
0.0 b
73.9 c
68.0 d
93.1 e
72.8 f
80.2 g
73.0 h
100.3 l 		       
MP2FC// MP2FC/6-31G*
0.0 b
92.1 e 		  13.9 a
0.0 b
64.4 c
88.2 e
72.1 g
66.8 h
97.6 l 		NC
NC
NC
NC
NC
NC		  
Coupled Cluster CCSD// MP2FC/6-31G*       NC
NC
NC
NC
NC
NC		  
CCSD(T)// MP2FC/6-31G*       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.