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pentavalentcarbon
  • Member for 10 years, 3 months
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42 votes
6 answers
8k views

Can an atom bond with more than 8 other atoms?

  • 971
40 votes
7 answers
24k views

Why is BCl3 a monomer whereas AlCl3 exists as a dimer?

  • 1,272
32 votes
5 answers
11k views

Where did amino acids get their one-letter codes?

  • 6,364
27 votes
3 answers
2k views

A comprehensive list of theoretical approximations that are used in computational chemistry

  • 4,208
23 votes
2 answers
3k views

Cubane systematic name

  • 14k
23 votes
1 answer
667 views

Structure that breaks InChI

  • 375
22 votes
2 answers
2k views

Why don't trigonal S and P compounds undergo inversion at room temperature?

  • 23.2k
20 votes
1 answer
937 views

What is occuring on the quantum level when a molecule rotates plane polarized light?

  • 854
19 votes
2 answers
6k views

What is the perfect definition for chirality?

  • 3,227
18 votes
1 answer
17k views

How can I draw metallocenes in ChemDraw?

17 votes
1 answer
1k views

Hellmann-Feynman Forces with Hartree-Fock

17 votes
1 answer
372 views

Conflict Between Organic and Physical Chemists--explaining the intensities of IR absorptions

  • 12.6k
16 votes
3 answers
4k views

Modern alternatives to Gaussian [closed]

  • 1,052
15 votes
2 answers
793 views

After a unitary transformation, is Koopmans' theorem still valid?

  • 12.6k
14 votes
1 answer
617 views

Dipole-quadrupole polarizability term for induced dipole

  • 1,552
14 votes
2 answers
4k views

Why is Density Functional Theory notoriously bad at describing oxygen molecules?

  • 17.3k
13 votes
3 answers
1k views

Is it reasonable to use natural orbitals of an unrestricted HF calculation as a basis to start a CASSCF calculation for a radical

12 votes
2 answers
13k views

Does the dipole moment increase or decrease by increasing the bond length?

12 votes
4 answers
6k views

Are complex ions thermochromic?

  • 179
12 votes
1 answer
191 views

Importance of higher order exchange terms?

  • 299
11 votes
1 answer
705 views

Two-electron integral algorithm

11 votes
1 answer
146 views

What equipment is used for two-dimensional IR spectroscopy and how can the molecular structure of a compound be resolved?

  • 2,723
10 votes
1 answer
13k views

B3LYP Explained

  • 213
10 votes
1 answer
626 views

What is the reason for including excited states in the wave function in post-Hartree Fock methods?

  • 443
10 votes
1 answer
643 views

Cauchy-Schwarz inequality for integral derivatives

9 votes
2 answers
2k views

Python command line tool to get chemical structure

  • 2,441
9 votes
3 answers
705 views

Why is the equilibrium constant defined that way intuitively?

9 votes
1 answer
140 views

How big is the influence of basis set and functional on ZPE and thermal corrections?

  • 1,409
9 votes
3 answers
2k views

Animate molecular vibrations as multiple xyz coordinate files

7 votes
0 answers
390 views

Computational heat of reation vs. using literature values [closed]

  • 119