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Jan Jensen
  • Member for 7 years, 6 months
  • Last seen more than a week ago
27 votes

Why do n AOs only form n MOs?

17 votes

What do the quantum numbers actually signify?

15 votes

What is the origin of the maximum in rotational heat capacity?

15 votes

How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?

15 votes
Accepted

What is it that is "symmetry-adapted" about symmetry-adapted perturbation theory?

14 votes
Accepted

Why does HCN boil at a higher temperature than NH3?

13 votes
Accepted

Is there a way to experimentally measure entropy?

12 votes
Accepted

Quantum mechanical explanation for Le Chatelier's principle?

10 votes

How to evaluate the heat of formation with computational chemistry?

10 votes
Accepted

What's the difference between ΔG° and ΔG°'?

10 votes
Accepted

Reversible process in thermodynamics

10 votes

Why can there not be more than one sigma bond in a set of bonds?

9 votes

why are lp-lp repulsions greater than bp-lp and bp-bp?

9 votes
Accepted

What is the purpose of Gaussian, itself?

8 votes

Confusion about direction of dipole arrow in alpha-helices and other molecules

8 votes

What is Nesbet's theorem?

8 votes

Why are pi bonds only formed when sigma bonds are formed?

7 votes
Accepted

How many coordinates should be used for the potential energy surface of a non-rotating linear molecule? (3N-6) or (3N-5)?

7 votes
Accepted

Why are real orbitals used to define the orbital of hydrogenic atoms instead of complex orbitals?

7 votes
Accepted

What is the exact meaning of GAMESS (US) SCF density convergence criteria?

7 votes

SCF procedure performed for some quantum-chemical methods, but not others. Why?

7 votes

Boltzmann Distribution in Molecular Dynamics Simulation?

6 votes

Why does the two-electron exchange integral in Hartree-Fock theory have positive values?

6 votes

How can I calculate the charge distribution of a water molecule?

6 votes

How will the equilibrium partial pressure of carbon dioxide be affected?

5 votes
Accepted

Comparison of atomic radii

5 votes
Accepted

sp, sp2 and sp3 hybrid orbitals are actual solutions of Schrodinger's equation or only a heuristic?

5 votes
Accepted

Length of C-H bonds in hybridized bonding orbitals

5 votes

Exchange-correlation hole

5 votes

Theoretical versus empirical equations