MP2/6-31G(d,p)

B3LYP/6-31G(d,p)

CCSD(T)/6-31G(d,p)

experimental value

mean absolute error

H

39.4

24.1

37.6

-17.4

81.1

He

860.6

829.9

862.8

5

846.1

Li

4.4

-3.7

-5.3

-14.3

12.8

Be

45.3

34.3

47.1

4.3

37.9

B

33.2

25

35.8

-5.5

36.8

C

5.4

1.3

9

-29.1

34.3

N

54.2

35

54.2

1.4

46.1

O

14

5

16.4

-33.7

45.5

F

-24.7

-24.2

-19.9

-77

54.1

Ne

1067.9

1009.1

1063.3

6.9

1039.9

MP2/6-31++G(d,p)

B3LYP/6-31++G(d,p)

CCSD(T)/6-31++G(d,p)

experimental value

mean absolute error

H

-3

-20.5

-16.8

-17.4

6

He

127.9

117.4

68.1

5

99.5

Li

-5.7

-12

-14.2

-14.3

3.5

Be

15.3

5.3

8.5

4.3

5.4

B

1.2

-9.6

-5.3

-5.5

3.7

C

-22.7

-31.4

-28.1

-29.1

3.2

N

20.1

-3.2

6.9

1.7

9.5

O

-25.1

-37.4

-30.7

-33.7

5.1

F

-78.5

-81

-76.4

-77

2

Ne

172

157.6

140.6

6.9

149.8

MP2/6-311G(2df,2p)

B3LYP/6-311G(2df,2p)

CCSD(T)/6-311G(2df,2p)

experimental value

mean absolute error

H

-3

-20.5

-16.8

-17.4

6

He

127.9

117.4

68.1

5

99.5

Li

-5.7

-12.6

-14.2

-14.3

3.5

Be

15.3

5.3

8.5

4.3

5.4

B

1.2

-9.6

-5.3

-5.5

3.7

C

-22.7

-31.4

-28.1

-29.1

3.2

N

20.1

-3.2

6.9

1.7

9.5

O

-25.1

-37.4

-30.7

-33.7

5.1

F

-78.5

-81

-76.4

-77

2

Ne

172

157.6

140.6

6.9

149.8

MP2/aug-cc-pVTZ

B3LYP/aug-cc-pVTZ

CCSD(T)/aug-cc-pVTZ

experimental value

mean absolute error

H

-10.1

-21

-16.8

-17.4

3.8

He

68.3

61.9

68.1

5

61.1

Li

-8

-12.8

-14.2

-14.3

2.6

Be

9.1

2.2

8.5

4.3

3.7

B

-4.8

-10.6

-5.3

-5.5

2

C

-29.2

-31.6

-28.1

-29.1

1.2

N

14.3

-4.6

6.9

1.7

8.2

O

-32.7

-38.7

-30.7

-33.7

3

F

-83.9

-81.4

-76.4

-77

4

Ne

141.3

130.2

140.6

6.9

130.5