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218

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water hybridization vsepr-theory

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Which one, Mulliken charge distribution and NBO, is more reliable?

physical-chemistry computational-chemistry molecular-orbital-theory

OhLook

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Is there an energy cost associated with flipping the spin of an electron?

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LordStryker

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computational-chemistry quantum-chemistry theoretical-chemistry density-functional-theory

ARaf

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Shape of nickel tetracarbonyl

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user122143

81

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16 votes

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

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Tyberius♦

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When is donation into an anti-bonding MO stabilising?

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Why does copper have a high enthalpy of atomisation when it has a half filled d sub shell? [closed]

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Can an atom have more than 8 valence electrons? If not, why is 8 the limit?

Why is gold golden?

Why is an S-S bond stronger than an O-O bond?

Molecular term symbols for excited state oxygen

Are the lone pairs in water equivalent?

Which one, Mulliken charge distribution and NBO, is more reliable?

Understanding group theory easily and quickly [closed]

Is there an energy cost associated with flipping the spin of an electron?

Suggest methods and basis sets for a variety of systems

Shape of nickel tetracarbonyl

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

When is donation into an anti-bonding MO stabilising?

Why does copper have a high enthalpy of atomisation when it has a half filled d sub shell? [closed]

Deriving the irreps of the d-orbitals under C3 and S6 operations in octahedral symmetry

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

Why does NH3 cause pairing in case of some metal complexes and doesn't in case of others?