Chemistry
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Argon's user avatar
Argon's user avatar
Argon
  • Member for 7 years, 5 months
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16 Questions

Score Activity Newest Views
15 votes
2 answers
3k views

What are typical runtimes for CASSCF calculations?

12 votes
6 answers
3k views

Visualizing atoms in XYZ file with colors representing partial charges

11 votes
1 answer
3k views

When is it necessary to check wavefunction stability in density functional theory?

7 votes
2 answers
3k views

Reverse Image Searching a ChemDraw Figure

5 votes
1 answer
130 views

Which rate is faster: one step with Ea or two steps each with Ea/2?

4 votes
0 answers
233 views

Multidimensional potential energy scans - picking the ideal dimensions to scan

4 votes
3 answers
851 views

Reference states for molecular orbital energies in DFT calculations

3 votes
0 answers
226 views

What exactly does setting the net charge in a DFT calculation do?

2 votes
0 answers
552 views

Units on rate constants from transition state theory and DFT

2 votes
0 answers
464 views

Molecular orbital diagram for terminal metal-oxo complex with dative bonds

1 vote
0 answers
74 views

Electron-donating trends for ligands bound to metal complexes

1 vote
0 answers
1k views

Definition of early vs. late transition metal

1 vote
1 answer
92 views

Small but modest displacements at negligible forces from DFT

1 vote
1 answer
159 views

How to reconcile conflict between assumed oxidation state and the most stable multiplicity from electronic structure calculations?

0 votes
1 answer
297 views

Catalytic energy profiles (is this Wikipedia image misleading?) [duplicate]

0 votes
1 answer
80 views

Maximum metal-metal distance for antiferromagnetic coupling

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