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levineds
  • Member for 5 years
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19 votes
Accepted

Are the canonical orbitals of Hartree-Fock also the natural orbitals?

18 votes

Why were elements discovered "out of order" after 1950?

17 votes
Accepted

Group theoretical condition for an integral to be zero

16 votes

How do I determine the molecular vibrations of linear molecules?

16 votes
Accepted

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

14 votes
Accepted

Why does NOCl dissociate as +NO and Cl-?

12 votes

A basic solution of HCl

11 votes
Accepted

How are the π bonds arranged in Osmium Tetroxide?

11 votes

Why must basis sets used in computations be non-orthogonal?

11 votes
Accepted

Nitrobenzene and other monosubstituted benzenes 1H vs 13C NMR assignments

10 votes

Why doesn't tetraiodine exist?

9 votes

How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties?

8 votes

When is it better to use coupled-cluster (CC) over configuration interaction (CI) calculations?

7 votes
Accepted

Molecular orbitals used with CCSD(T) geometries

6 votes
Accepted

Why is a spin change favourable in intersystem crossing?

5 votes
Accepted

Reference states for molecular orbital energies in DFT calculations

5 votes

Carbene mesomeric structure of vinyl carbocation?

3 votes

How come electrons in the d-subshell are considered valence electrons in transition metals?

3 votes
Accepted

Different chemoselectivity of transition metals in catalytic hydrogenation

2 votes

Effective nuclear charge on an inner electron

2 votes

Multiple-quantum coherences in NMR

2 votes

Confusion regarding sigma bond and pi bond

2 votes

In the reversible reactions of acyl substitution, how do backward reactions happen by being against the forward reaction drives?

2 votes

Last electron of a transition element

2 votes

Reorganization during ionisation for d block elements