User DSVA

26 votes

1 answer

5k views

Canonical MOs vs. Localized MOs: Do both represent reality in the same way?

asked Feb 20, 2017 at 12:20

16 votes

1 answer

6k views

Why is the 2-position of pyridine electron richer than the 4 position

asked Jul 7, 2017 at 9:35

16 votes

3 answers

17k views

PBE vs. PBEPBE functional

asked Jul 19, 2017 at 21:17

13 votes

2 answers

557 views

Strange "far out" orbitals in HF and DFT calculations. Why do they occur?

asked Feb 9, 2019 at 3:50

10 votes

2 answers

5k views

Extract all structures of Gaussian 09 molecular dynamics calculation using babel?

asked Nov 12, 2016 at 1:01

8 votes

2 answers

1k views

How is a counterpoise corrected geometry optimization done?

asked Jan 16, 2017 at 10:35

6 votes

1 answer

100 views

What types of energies can be determined by molecular dynamics in gas phase or explicit solvents?

asked Nov 6, 2017 at 18:02

5 votes

0 answers

163 views

Endo/Exo for same length bridges

asked Dec 4, 2018 at 21:28

2 votes

1 answer

305 views

How to obtain reactant lifetime using transition state theory?

asked May 19, 2017 at 22:44

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9 Questions

Canonical MOs vs. Localized MOs: Do both represent reality in the same way?

Why is the 2-position of pyridine electron richer than the 4 position

PBE vs. PBEPBE functional

Strange "far out" orbitals in HF and DFT calculations. Why do they occur?

Extract all structures of Gaussian 09 molecular dynamics calculation using babel?

How is a counterpoise corrected geometry optimization done?

What types of energies can be determined by molecular dynamics in gas phase or explicit solvents?

Endo/Exo for same length bridges

How to obtain reactant lifetime using transition state theory?