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CoffeeIsLife
  • Member for 8 years, 7 months
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60 votes
2 answers
4k views

Striking examples where Kohn-Sham orbitals clearly have no physical meaning

  • 23.2k
46 votes
5 answers
13k views

Fundamental forces behind covalent bonding

  • 655
36 votes
1 answer
5k views

Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation

  • 4,559
34 votes
1 answer
9k views

When is it true that more nodes equals higher energy?

  • 2,687
31 votes
2 answers
34k views

Why does the 3rd electron shell start filling up with scandium?

28 votes
1 answer
3k views

Suggest methods and basis sets for a variety of systems

  • 525
24 votes
1 answer
36k views

What's the difference between PBE and B3LYP methods?

  • 243
22 votes
1 answer
414 views

How dependent are computed charges using the quantum theory of atoms in molecules on the used level of theory?

21 votes
1 answer
1k views

What does the newest IUPAC nomenclature have against unsaturation?

  • 10.2k
21 votes
1 answer
1k views

Is it possible for a compound to be soluble in a mixture of solvents but not the individual solvents?

  • 4,117
18 votes
3 answers
1k views

Have there been no advances in the determination of effective nuclear charges since Clementi and Raimondi in the 60s?

17 votes
1 answer
2k views

Born–Oppenheimer adiabaticity

16 votes
3 answers
1k views

Won't the net effect of a catalyst be zero if it creates a new path with lower activation energy?

  • 2,705
16 votes
4 answers
3k views

Easiest way (software) to visualize charge density from an .xyz file with point-charges?

  • 3,524
15 votes
2 answers
8k views

Electron density definition of single, double, triple bonds?

  • 6,580
15 votes
1 answer
8k views

How many basis functions used in STO-3G and 6-31+G** for the water molecule?

  • 4,643
14 votes
2 answers
39k views

Why is O2 the supporter of combustion?

  • 3,353
14 votes
1 answer
2k views

What are point groups and the benefits of using them?

  • 64.3k
13 votes
1 answer
12k views

How do electronegativity and lone pairs affect bond angles?

  • 131
13 votes
2 answers
285 views

How does the crystal know where to stop stacking the unit cells?

  • 639
12 votes
2 answers
857 views

Why is the original Pauling's theory of resonance that uses superposition of wavefunctions not used today?

12 votes
1 answer
3k views

How to choose the best method and basis set for a calculation in computational chemistry?

  • 497
11 votes
1 answer
1k views

If d-electrons are such poor shielders, why do trends increase more gradually across the d-block than the s or p-block?

  • 145
11 votes
1 answer
2k views

When is it necessary to check wavefunction stability in density functional theory?

  • 1,274
11 votes
2 answers
1k views

Irreducible representations and system states connection

  • 1,197
10 votes
2 answers
2k views

Can I pour a solution into another vessel with no air bubbles?

10 votes
1 answer
839 views

Why does alpha cleavage occur?

  • 1,058
10 votes
1 answer
618 views

What are the differences between the Hilbert space and real space representations in chemistry?

  • 389
10 votes
1 answer
12k views

What is melting? Which bonds do we break to melt something?

  • 487
10 votes
3 answers
3k views

Why do NMR samples require a solvent?

  • 561