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OhLook
  • Member for 9 years, 8 months
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10 votes
3 answers
9k views

When using Gaussian to calculate NMR, what's the default solvent and frequency?

8 votes
1 answer
2k views

how are the frequencies at a local maximum of PES like?

7 votes
2 answers
6k views

Which one, Mulliken charge distribution and NBO, is more reliable?

6 votes
2 answers
414 views

Are molecular optimizations in quantum chemistry really in vacuum?

4 votes
1 answer
871 views

What does 'forces' mean in the output of Gaussian calculations?

4 votes
2 answers
159 views

How large an energy difference in Hartree can be used to distinguish two different structures?

4 votes
1 answer
768 views

When it comes to bond energy or molecular binding energy, do people mean enthalpy?

3 votes
2 answers
1k views

Is the E in Arrhenius equation the change of enthalpy?

3 votes
1 answer
1k views

How do I visualise excited state MOs?

3 votes
2 answers
395 views

When there's a photoelectric effect, do the electrons leave altogether or leave one by one?