魏亭宜-第六週作業

  • Use Spartan or WebMO to calculate the electron affinity of atoms with atomic number 1~10, by using CCSD(T)、B3LYP and MP2 theories with d-aug-cc-pVTZ basis sets and add an S orbital and an P orbital diffuse functions to the 6-31++G(d,p) basis set, and do some simple statistical analysis. The unit of the electron affinity should be presented as kcal/mol .
  • Organize the calculated data of electron affinity, and compare it with the experimental value, then present the results on your exercise page.

 

  • Electron affinity (unit:kcal/mol)
 

MP2/6-311++G(d,p)

B3LYP/6-311++G(d,p)

CCSD(T)/6-311++G(d,p)

exp.

H

-3.0

-20.5

-17.0

-17.4

He

127.9

117.4

12.9

5

Li

-5.7

-12.6

-14.1

-14.3

Be

15.3

5.3

7.4

4.3

B

1.2

-9.6

-5.5

-5.5

C

-22.7

-31.4

-28.1

-29.1

N

20.1

-3.2

5.2

1.4

O

-25.1

-37.4

-31.1

-33.7

F

-78.5

-81.0

-76.8

-77

Ne

172.0

156.9

33.0

6.9
  • Electron affinity (unit:kcal/mol)

 

MP2/d-aug-cc-pVTZ

B3LYP/d-aug-cc-pVTZ

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

exp.

H

-10.4

-21.3

-17.1

-17.4

He

13.2

10.1

13.1

5

Li

-8.1

-12.8

-14.0

-14.3

Be

8.2

1.0

7.4

4.3

B

-4.9

-11.8

-5.6

-5.5

C

-29.2

-32.1

-28.2

-29.1

N

17.3

-8.4

5.2

1.4

O

-33.0

-39.2

-31.2

-33.7

F

-84.2

-81.7

-76.5

-77

Ne

33.4

28.3

33.0

6.9
  • Absolute error     6-311++G(d,p)

 

MP2/6-311++G(d,p)

B3LYP/6-311++G(d,p)

CCSD(T)/6-311++G(d,p)

H

17.5

3.1

0.4

He

10.6

112.4

7.9

Li

6.9

1.7

0.2

Be

9.9

1.0

3.1

B

10.8

4.1

0.1

C

8.7

2.3

1.0

N

23.3

4.6

3.8

O

12.3

3.7

2.6

F

2.6

4.0

0.2

Ne

15.1

150.0

26.1

MUE

11.8

28.7

4.5
  • Absolute error     d-aug-cc-pVTZ

 

MP2/d-aug-cc-pVTZ

B3LYP/d-aug-cc-pVTZ

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

H

7.0

3.9

0.3

He

8.2

5.1

8.1

Li

6.2

1.5

0.3

Be

3.9

3.3

3.1

B

0.6

6.3

0.1

C

0.1

3.0

0.9

N

15.9

9.8

3.8

O

0.7

5.5

2.5

F

7.2

4.7

0.5

Ne

26.5

21.4

26.1

MUE

7.6

6.5

4.6

實驗值來源 (the Source of Experimental Values)

基底函數之編碼庫 (the Coding Library of Basis Sets)

如何在計算工作中輸入特殊的基底函數 (How to Type the Special Basis Set in Your Job)