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levineds

BS in Chemistry, BS in Math, PhD in inorganic chemistry, now a post-doc in computational chemistry.

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19
Are the canonical orbitals of Hartree-Fock also the natural orbitals?
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19
Why were elements discovered "out of order" after 1950?
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17
Group theoretical condition for an integral to be zero
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16
Is it possible for a compound to be soluble in a mixture of solvents but not the individual solvents?
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16
How do I determine the molecular vibrations of linear molecules?
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14
Why does NOCl dissociate as +NO and Cl-?
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12
A basic solution of HCl
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11
Why doesn't tetraiodine exist?
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11
How are the π bonds arranged in Osmium Tetroxide?
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11
Why must basis sets used in computations be non-orthogonal?
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11
Nitrobenzene and other monosubstituted benzenes 1H vs 13C NMR assignments
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9
How does optimizing the molecular orbital coefficients in CASSCF improve its multi-reference capabilties?
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8
When is it better to use coupled-cluster (CC) over configuration interaction (CI) calculations?
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7
Molecular orbitals used with CCSD(T) geometries
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6
Why is a spin change favourable in intersystem crossing?
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5
Carbene mesomeric structure of vinyl carbocation?
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5
Reference states for molecular orbital energies in DFT calculations
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