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TAR86's user avatar
TAR86's user avatar
TAR86
  • Member for 7 years, 6 months
  • Last seen this week
21 votes
Accepted

Difference between Coupled Cluster and Full CI

17 votes
Accepted

Is it correct to say that ethenol is an alcohol?

15 votes
Accepted

Is it correct to talk about an empty orbital?

14 votes
Accepted

Why is a very small peak with larger m/z not considered to be the molecular ion?

13 votes
Accepted

How does one tell (or conclude) if a substance is carcinogenic?

13 votes

How do we identify the molecular formula from the empirical formula of a completely unknown substance?

13 votes
Accepted

Decimal places vs significant figures

11 votes

How to do Lowdin symmetric orthonormalisation?

10 votes
Accepted

Use of basis set in DFT (Density Functional Theory)

9 votes

Is SbF5 symmetrical?

9 votes

Do MO's span a bond or the whole molecule?

8 votes

Practical differences between storing 2-electron integrals and calculating them as needed?

8 votes
Accepted

Is there a way to determine the orientation of a benzene-ring ethyl group in synthesis reactions?

7 votes

Is there such a thing as an acid without a hydrogen?

7 votes

Can atoms other than hydrogen be reduced to a bare nucleus?

7 votes
Accepted

Do modern dispersion-corrected DFT methods give more accurate molecular geometries?

7 votes
Accepted

Definition of the B3LYP functional in common QC programs

7 votes

Why is the electronic wavefunction of helium a product of the two 1s wavefunctions when ignoring electron-electron repulsion?

7 votes
Accepted

On the oxyacids of +III pnictogens and +IV chalcogens

7 votes

Why a TS must have only one negative frequency

7 votes
Accepted

Developing Computational Chemistry Software

6 votes

Is it possible for the kinetic energy integral to be negative?

6 votes
Accepted

Are bi-cycles chiral molecules?

6 votes
Accepted

Determining Half-lifes from a graph

6 votes
Accepted

What is the purpose of calculating other orbitals than HOMO and LUMO?

6 votes
Accepted

How to determine whether inversion takes place?

6 votes

Chirality of symmetrically substituted biphenyl

6 votes

Why does the two-electron exchange integral in Hartree-Fock theory have positive values?

5 votes

What defines basis sets in computational chemistry?

5 votes
Accepted

SCF (Roothan-Hall) Method, why Density Matrix?

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