No.

Mol.

Exp.

G3MP2

DFT

G3Dev

DFTDev

01

C2F4

−158.0

−161.1

−165.1

−3.1

−7.1

02

C2Cl4

−3.0

−7.4

−2.5

−4.4

0.5

03

CF3CN

−119.4

−118.8

−121.1

0.6

−1.7

04

CH3CCH (propyne)

44.2

44.5

46.3

0.3

2.1

05

CH2=C=CH2 (allene)

45.5

44.6

43.2

−0.9

−2.3

06

C3H4 (cyclopropene)

66.2

68.4

68.1

2.2

1.9

07

CH3CH=CH2 (propylene)

4.8

4.9

4.3

0.1

−0.5

08

C3H6 (cyclopropane)

12.7

14.1

13.5

1.4

0.8

09

C3H8 (propane)

−25.0

−24.5

−25.4

0.5

−0.4

10

CH2CHCHCH2 (butadiene)

26.3

29.1

29.3

2.8

3.0

11

C4H6 (2-butyne)

34.8

35.5

35.9

0.7

1.1

12

C4H6 (methylene cyclopropane)

47.9

46.5

45.4

−1.4

−2.5

13

C4H6 (bicyclobutane)

51.9

54.8

55.0

2.9

3.1

14

C4H8 (cyclobutane)

6.8

7.4

7.0

0.6

0.2

15

C4H10 (trans butane)

−30.0

−29.6

−29.8

0.4

0.2

16

C5H8 (spiropentane)

44.3

45.4

45.2

1.1

0.9

17

C6H6 (benzene)

19.7

19.2

17.8

−0.5

−1.9

18

CH 2F 2

−107.7

−107.3

−106.6

0.4

1.1

19

C4H6 (cyclobutene)

37.4

39.4

38.9

2.0

1.5

20

C4H8 (isobutene)

−4.0

−3.8

−3.5

0.2

0.5

21

CHF3

−166.6

−165.9

−166.2

0.7

0.4

22

CH2Cl2

−22.8

−22.3

−23.4

0.5

−0.6

23

C4H10 (isobutane)

−32.1

−31.5

−30.6

0.6

1.5

24

CH3Cl

−19.6

−19.0

−20.8

0.6

−1.2

25

CHCl3

−24.7

−24.7

−24.0

0.0

0.7

26

CH3NH2 (methylamine)

−5.5

−3.5

−4.5

2.0

1.0

27

CH3CN (methyl cyanide)

18.0

18.5

17.0

0.5

−1.0

28

CH3NO2 (nitromethane)

−17.8

−16.1

−17.5

1.7

0.3

29

CH3SiH3 (methyl silane)

−7.0

−6.1

−8.9

0.9

−1.9

30

HCOOH (formic acid)

−90.5

−85.4

−89.4

5.1

1.1

31

HCOOCH3 (methyl formate)

−85.0

−85.1

−91.0

−0.1

−6.0

32

CH3CONH2 (acetamide)

−57.0

−54.3

−59.0

2.7

−2.0

33

C2H4NH (aziridine)

30.2

32.2

30.3

2.0

0.1

34

NCCN (cyanogen)

73.3

74.1

71.1

0.8

−2.2

35

(CH3)2NH (dimethylamine)

−4.4

−2.4

−5.3

2.0

−0.9

36

CH3CH2NH2 (trans ethylamine)

−11.3

−10.4

−11.0

0.9

0.3