DSVA
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1 answers
25 votes
3k views
14 bookmarks
Canonical MOs vs. Localized MOs: Do both represent reality in the same way?
1 answers
16 votes
5k views
3 bookmarks
Why is the 2-position of pyridine electron richer than the 4 position
3 answers
14 votes
10k views
1 bookmarks
PBE vs. PBEPBE functional
2 answers
13 votes
319 views
3 bookmarks
Strange "far out" orbitals in HF and DFT calculations. Why do they occur?
2 answers
10 votes
4k views
3 bookmarks
Extract all structures of Gaussian 09 molecular dynamics calculation using babel?
2 answers
8 votes
857 views
3 bookmarks
How is a counterpoise corrected geometry optimization done?
1 answers
6 votes
84 views
What types of energies can be determined by molecular dynamics in gas phase or explicit solvents?
0 answers
5 votes
100 views
Endo/Exo for same length bridges
1 answers
2 votes
215 views
How to obtain reactant lifetime using transition state theory?