User levineds

19 votes

Accepted

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

answered Jul 24, 2017 at 23:12

18 votes

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

experimental-chemistry atoms

answered Feb 9, 2018 at 1:10

17 votes

Accepted

Group theoretical condition for an integral to be zero

theoretical-chemistry group-theory

answered Jul 13, 2017 at 19:00

16 votes

How do I determine the molecular vibrations of linear molecules?

spectroscopy group-theory

answered Jul 8, 2017 at 7:01

16 votes

Accepted

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

solubility solutions solvents mixtures

answered May 24, 2017 at 19:48

14 votes

Accepted

Why does NOCl dissociate as +NO and Cl-?

organic-chemistry reaction-mechanism c-x-addition

answered Apr 5, 2018 at 19:03

12 votes

A basic solution of HCl

acid-base

answered May 29, 2017 at 1:38

11 votes

Accepted

How are the π bonds arranged in Osmium Tetroxide?

bond orbitals electronic-configuration covalent-compounds

answered Jun 6, 2017 at 22:53

11 votes

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

quantum-chemistry theoretical-chemistry

answered Jul 21, 2017 at 21:03

11 votes

Accepted

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

nmr-spectroscopy

answered Nov 9, 2017 at 9:39

10 votes

Why doesn't tetraiodine exist?

inorganic-chemistry halides

answered May 24, 2017 at 21:47

9 votes

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

quantum-chemistry theoretical-chemistry ab-initio multi-reference

answered Nov 6, 2017 at 23:37

8 votes

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

computational-chemistry theoretical-chemistry

answered Jul 4, 2017 at 0:49

7 votes

Accepted

Molecular orbitals used with CCSD(T) geometries

quantum-chemistry computational-chemistry software

answered Mar 12, 2019 at 15:22

6 votes

Accepted

Why is a spin change favourable in intersystem crossing?

quantum-chemistry spin phosphorescence

answered Apr 18, 2018 at 22:50

5 votes

Accepted

Reference states for molecular orbital energies in DFT calculations

quantum-chemistry density-functional-theory

answered Mar 11, 2019 at 23:46

5 votes

Carbene mesomeric structure of vinyl carbocation?

resonance carbocation

answered May 29, 2017 at 1:46

3 votes

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

electronic-configuration

answered May 31, 2017 at 20:14

3 votes

Accepted

Different chemoselectivity of transition metals in catalytic hydrogenation

organic-chemistry electronic-configuration transition-metals reference-request catalysis

answered Jun 26, 2017 at 22:14

2 votes

Effective nuclear charge on an inner electron

quantum-chemistry

answered Jul 20, 2017 at 20:12

2 votes

Multiple-quantum coherences in NMR

nmr-spectroscopy

answered May 29, 2017 at 3:17

2 votes

Confusion regarding sigma bond and pi bond

inorganic-chemistry valence-bond-theory

answered May 29, 2017 at 4:23

2 votes

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

organic-chemistry reaction-mechanism equilibrium

answered May 26, 2017 at 10:29

2 votes

Last electron of a transition element

electronic-configuration periodic-trends periodic-table

answered Jun 9, 2017 at 20:06

2 votes

Reorganization during ionisation for d block elements

inorganic-chemistry transition-metals periodic-trends ionization-energy

answered Feb 14, 2020 at 22:56

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25 Answers

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

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

Group theoretical condition for an integral to be zero

How do I determine the molecular vibrations of linear molecules?

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

Why does NOCl dissociate as +NO and Cl-?

A basic solution of HCl

How are the π bonds arranged in Osmium Tetroxide?

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

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

Why doesn't tetraiodine exist?

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

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

Molecular orbitals used with CCSD(T) geometries

Why is a spin change favourable in intersystem crossing?

Reference states for molecular orbital energies in DFT calculations

Carbene mesomeric structure of vinyl carbocation?

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

Different chemoselectivity of transition metals in catalytic hydrogenation

Effective nuclear charge on an inner electron

Multiple-quantum coherences in NMR

Confusion regarding sigma bond and pi bond

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

Last electron of a transition element

Reorganization during ionisation for d block elements