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pH13 - Yet another Philipp's user avatar
pH13 - Yet another Philipp's user avatar
pH13 - Yet another Philipp's user avatar
pH13 - Yet another Philipp
  • Member for 9 years, 1 month
  • Last seen more than a month ago
38 votes
5 answers
15k views

Generating neat orbitals/surfaces from molden/wfn-files

33 votes
2 answers
16k views

Sp5 hybridization in cyclopropane?

20 votes
1 answer
316 views

Similarities and Differences between Resonance and MCSCF treatments

18 votes
1 answer
790 views

Analytical solution of the Schrödinger Equation for AB^+ systems

17 votes
1 answer
749 views

Why is MP2 failing to calculate proper IR frequencies for [Co(CO)4]- and [Fe(CO)4]2-?

14 votes
1 answer
2k views

Definition of the B3LYP functional in common QC programs

14 votes
1 answer
734 views

Calculated 13C NMR Shifts of brominated Carbons

13 votes
0 answers
270 views

Calculating Triplet-Triplet Spin-Orbit Coupling

12 votes
1 answer
448 views

Trying to understand SMILES(?) patterns

10 votes
2 answers
2k views

U- or RO-method for Singlet-Triplet Gap?

9 votes
2 answers
2k views

Excited-states properties with traditional density functional theory

9 votes
1 answer
689 views

Why is the water solubility of CO worse than that of CO2?

8 votes
1 answer
750 views

Search for the last step of an altered Raschig process reaction mechanism

7 votes
1 answer
797 views

Strange 1H-NMR signals/signal ratio

7 votes
1 answer
1k views

Custom-defined functionals in Gaussian 09

6 votes
2 answers
1k views

Negative LUMO Energy

6 votes
1 answer
194 views

Optimized General Contractions using the EMSL Basis Set Exchange

6 votes
1 answer
752 views

Gaussian vs. Lorentz/Cauchy distributions for artificial broadening

5 votes
1 answer
2k views

Calculating Raman Intensities from Static Raman Activities

5 votes
7 answers
17k views

Resources for learning Chemistry

4 votes
1 answer
1k views

How does Gaussian 09 normalize the excitation coefficients?

3 votes
1 answer
1k views

Isotropic Fermi Contact Couplings vs. Dipolar Coupling Constant

3 votes
0 answers
53 views

Calculate the Magnitude of Nonadiabatic Coupling

2 votes
1 answer
215 views

Avogadro Conformer Properties with Linux Version

2 votes
0 answers
156 views

EPR spectrum of a singlet-triplet mixture

1 vote
1 answer
2k views

Which pH approximation to choose when?