CoffeeIsLife
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2 answers
58 votes
3k views
19 bookmarks
Striking examples where Kohn-Sham orbitals clearly have no physical meaning
5 answers
46 votes
12k views
38 bookmarks
Fundamental forces behind covalent bonding
1 answers
36 votes
4k views
11 bookmarks
Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation
1 answers
33 votes
9k views
14 bookmarks
When is it true that more nodes equals higher energy?
2 answers
30 votes
34k views
13 bookmarks
Why does the 3rd electron shell start filling up with scandium?
1 answers
28 votes
3k views
23 bookmarks
Suggest methods and basis sets for a variety of systems
1 answers
23 votes
34k views
20 bookmarks
What's the difference between PBE and B3LYP methods?
1 answers
23 votes
368 views
7 bookmarks
How dependent are computed charges using the quantum theory of atoms in molecules on the used level of theory?
1 answers
21 votes
1k views
8 bookmarks
What does the newest IUPAC nomenclature have against unsaturation?
1 answers
21 votes
1k views
3 bookmarks
Is it possible for a compound to be soluble in a mixture of solvents but not the individual solvents?
3 answers
18 votes
1k views
4 bookmarks
Have there been no advances in the determination of effective nuclear charges since Clementi and Raimondi in the 60s?
1 answers
17 votes
2k views
11 bookmarks
Born–Oppenheimer adiabaticity
4 answers
16 votes
2k views
9 bookmarks
Easiest way (software) to visualize charge density from an .xyz file with point-charges?
2 answers
15 votes
8k views
9 bookmarks
Electron density definition of single, double, triple bonds?
1 answers
15 votes
7k views
5 bookmarks
How many basis functions used in STO-3G and 6-31+G** for the water molecule?
3 answers
15 votes
956 views
8 bookmarks
Won't the net effect of a catalyst be zero if it creates a new path with lower activation energy?
2 answers
14 votes
38k views
5 bookmarks
Why is O2 the supporter of combustion?
2 answers
13 votes
274 views
2 bookmarks
How does the crystal know where to stop stacking the unit cells?
1 answers
13 votes
2k views
5 bookmarks
What are point groups and the benefits of using them?
1 answers
13 votes
12k views
5 bookmarks
How do electronegativity and lone pairs affect bond angles?
2 answers
12 votes
802 views
5 bookmarks
Why is the original Pauling's theory of resonance that uses superposition of wavefunctions not used today?
1 answers
11 votes
1k views
2 bookmarks
If d-electrons are such poor shielders, why do trends increase more gradually across the d-block than the s or p-block?
1 answers
11 votes
3k views
3 bookmarks
How to choose the best method and basis set for a calculation in computational chemistry?
1 answers
11 votes
2k views
7 bookmarks
When is it necessary to check wavefunction stability in density functional theory?
2 answers
11 votes
1k views
2 bookmarks
Irreducible representations and system states connection
1 answers
10 votes
588 views
5 bookmarks
What are the differences between the Hilbert space and real space representations in chemistry?
1 answers
10 votes
12k views
7 bookmarks
What is melting? Which bonds do we break to melt something?
2 answers
10 votes
2k views
2 bookmarks
Can I pour a solution into another vessel with no air bubbles?
1 answers
10 votes
791 views
1 bookmarks
Why does alpha cleavage occur?
1 answers
10 votes
2k views
4 bookmarks
Trend in atomic radius for noble gases