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DSVA
  • Member for 7 years, 5 months
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26 votes
1 answer
5k views

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

16 votes
1 answer
6k views

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

16 votes
3 answers
16k views

PBE vs. PBEPBE functional

13 votes
2 answers
505 views

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

10 votes
2 answers
5k views

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

8 votes
2 answers
1k views

How is a counterpoise corrected geometry optimization done?

6 votes
1 answer
99 views

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

5 votes
0 answers
160 views

Endo/Exo for same length bridges

2 votes
1 answer
296 views

How to obtain reactant lifetime using transition state theory?