吳奕霆-第二週作業

2022/09/13 Computational chemistry 2nd homework

Yi-Ting Wu  611260037

Spartan to webMO steps :

1.     Use Spartan to construct molecules.

1

 

2.     Click “File” in the tool bar above, then click “save as”

2

 

3.     Save as XYZ files

3

 

4.     Open the webMO website, and click the “file” on the top of tool bar, then choose ”Import Molecule”

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5.     Choose the XYZ format, turn on “Generate bonds” bottom, and select the file you just saved.

5

 

6.     Press OK, and success!

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Spartan to webMO molecules :

 

Limonene :

66

 

Nicotine :

23

 

DNA (A-C-T-G-G) :

3

 3

Nanoputian :

22

 

[Co(en)3]3+

1

 2

 

 

webMO to Spartan steps :

1.     Open webMO to construct molecules.

1

 

2.     Click “File”, and choose “Export molecule”.

2

 

3.     Save as XYZ format.

3

 

4.     Open Spartan, click “File”, and find “Open”.

4

 

5.     Turn the bottom-right bar into “All files”, and find the xyz file you just saved.

56

 

 

6.     Success!

6

 

 

 

webMO to Spartan molecules :

 

1.     Fe(C5H5)2

1

1

2.     Penguinone

1

 1

3.     Cubane

1

2

 

4.     Ethanol

1

 1

5.     Sulfuric acid

1

1