atom

CCSD(T)
d-aug-cc-pVTZ
(kcal/mol)

B3LYP
d-aug-cc-pVTZ
(kcal/mol)

MP2
d-aug-cc-pVTZ
(kcal/mol)

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

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

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

exp.
kcal/mol

H

-17.1

-21.4

-10.4

-7.5

-20.7

-0.8

-17.4

He

13.1

10.1

13.2

92.9

82.4

92.7

5.0

Li

-14.2

-12.8

-8.0

-13.6

-12.7

-7.1

-14.3

Be

7.6

0.9

8.4

11.7

5.1

12.2

4.3

B

-5.5

-11.8

-4.9

-3.4

-9.7

-2.9

-5.5

C

-28.2

-32.1

-29.2

-26.0

-31.3

-27.0

-29.1

N

5.2

-8.4

17.3

12.6

-3.2

16.3

1.7

O

-31.2

-39.3

-33.0

-26.2

-37.4

-27.8

-33.7

F

-76.7

-81.7

-84.2

-73.5

-81.1

-80.3

-77.0

Ne

32.9

28.4

33.4

43.0

36.9

43.5

6.9

Atom

絕對誤差
CCSD(T)
d-aug-cc-pVTZ
(kcal/mol)

絕對誤差
B3LYP
d-aug-cc-pVTZ
(kcal/mol)

絕對誤差
MP2
d-aug-cc-pVTZ
(kcal/mol)

絕對誤差
CCSD(T)
6-31++G(d,p)
(kcal/mol)

絕對誤差
B3LYP
6-31++G(d,p)
(kcal/mol)

絕對誤差
MP2
6-31++G(d,p)
(kcal/mol)

H

-0.3

4.0

-7.0

-9.9

3.3

-16.6

He

-8.1

-5.1

-8.2

-87.9

-77.4

-87.7

Li

-0.1

-1.5

-6.3

-0.7

-1.6

-7.2

Be

-3.3

3.4

-4.1

-7.4

-0.8

-7.9

B

0.0

6.3

-0.6

-2.1

4.2

-2.6

C

-0.9

3.0

0.1

-3.1

2.2

-2.1

N

-3.5

10.1

-15.6

-10.9

4.9

-14.6

O

-2.5

5.6

-0.7

-7.5

3.7

-5.9

F

-0.3

4.7

7.2

-3.5

4.1

3.3

Ne

-26.0

-21.5

-26.5

-36.1

-30.0

-36.6