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20
Difference between Coupled Cluster and Full CI
chemistry.stackexchange.com

17
Is it correct to say that ethenol is an alcohol?
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14
Why is a very small peak with larger m/z not considered to be the molecular ion?
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13
Is it correct to talk about an empty orbital?
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13
How do we identify the molecular formula from the empirical formula of a completely unknown substance?
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13
Decimal places vs significant figures
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11
How to do Lowdin symmetric orthonormalisation?
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11
Is there any legal mechanism for a citizen without resources, to be able to sue the state for infringing his/her constitutional rights?
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10
Is it possible for a substance to absorb a longer wavelength of EM wave and emit a shorter wavelength?
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10
Do MO's span a bond or the whole molecule?
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9
Is SbF5 symmetrical?
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8
Is there a way to determine the orientation of a benzene-ring ethyl group in synthesis reactions?
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8
Use of basis set in DFT (Density Functional Theory)
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7
Why do we need static coalitions?
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7
Why is the electronic wavefunction of helium a product of the two 1s wavefunctions when ignoring electron-electron repulsion?
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7
Does ,,sich beschäftigen um jn." sound natural to native speakers?
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7
Practical differences between storing 2-electron integrals and calculating them as needed?
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7
On the oxyacids of +III pnictogens and +IV chalcogens
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6
Why a TS must have only one negative frequency
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6
How to determine whether inversion takes place?
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6
What is the purpose of calculating other orbitals than HOMO and LUMO?
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6
What defines basis sets in computational chemistry?
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6
Chirality of biphenyls
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6
Do modern dispersion-corrected DFT methods give more accurate molecular geometries?
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6
Is there such a thing as an acid without a hydrogen?
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6
Can atoms other than hydrogen be reduced to a bar nucleus?
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6
Developing Computational Chemistry Software
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6
Are bi-cycles chiral molecules?
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5
Quantitative MO theory- how is the overlap integral and the weighting coefficients of the molecular orbital actually evaluated?
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5
Ab initio calculations
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