Martin - マーチン's user avatar
Martin - マーチン's user avatar
Martin - マーチン's user avatar
Martin - マーチン
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  • Member for 10 years, 1 month
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42 votes
4 answers
2k views

Do symmetric hydrogen bonds in neutral molecules exist?

37 votes
1 answer
5k views

What would follow in the series sigma, pi and delta bonds?

35 votes
3 answers
14k views

Is density functional theory an ab initio method?

28 votes
3 answers
60k views

Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

23 votes
3 answers
11k views

How to relate a reaction barrier to the time the reaction needs to proceed?

22 votes
1 answer
554 views

How dependent are computed charges using the quantum theory of atoms in molecules on the used level of theory?

19 votes
1 answer
816 views

What did actually happen when Staudinger tried to synthesise diamond?

17 votes
1 answer
961 views

Why do post-Hartree-Fock methods fail to predict the direction of the dipole moment of carbon monoxide?

16 votes
1 answer
215 views

How sure can we be about the structure of purine?

16 votes
1 answer
425 views

Is there a preferred way of naming the resonance hybrid in keto-enol tautomerism?

14 votes
2 answers
2k views

How to identify hydrogen bonds and other non-covalent interactions from structure considerations?

12 votes
1 answer
751 views

How does the pyramidalization effect the bonding angles in a distorted octahedral environment?

10 votes
1 answer
468 views

What general uses do beta-lactam functional groups have?

10 votes
1 answer
897 views

What is the dipole moment direction in the nitrosonium ion?

9 votes
1 answer
796 views

How to obtain product ratio from energy differences via Boltzmann statistics

9 votes
3 answers
2k views

Animate molecular vibrations as multiple xyz coordinate files

8 votes
1 answer
312 views

How can rotamers of alpha-keto esters be named to distinguish between different geometries?

8 votes
1 answer
1k views

How do I perform a partial optimisation in GAMESS?

7 votes
2 answers
169 views

What is a good (small) model system for ligand metal charge transfer practises?

7 votes
1 answer
6k views

How to use dispersion correction with TPSSh in Gaussian 16?

5 votes
1 answer
172 views

Is the neutral di-µ-oxo-bridged manganese dimer with eight ammonia ligands a reasonable structure?

5 votes
1 answer
211 views

Quotable Literature for the Enthalpy of a Proton

3 votes
2 answers
439 views

How to name the tautomers of hexane-2,4-dione correctly according to IUPAC rules?