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 8 years, 11 months
  • Last seen more than a month ago
38 votes
5 answers
14k views

Generating neat orbitals/surfaces from molden/wfn-files

33 votes
2 answers
16k views

Sp5 hybridization in cyclopropane?

20 votes
1 answer
309 views

Similarities and Differences between Resonance and MCSCF treatments

18 votes
1 answer
785 views

Analytical solution of the Schrödinger Equation for AB^+ systems

17 votes
1 answer
744 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
708 views

Calculated 13C NMR Shifts of brominated Carbons

12 votes
1 answer
448 views

Trying to understand SMILES(?) patterns

12 votes
0 answers
262 views

Calculating Triplet-Triplet Spin-Orbit Coupling

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
654 views

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

8 votes
1 answer
748 views

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

7 votes
1 answer
794 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
191 views

Optimized General Contractions using the EMSL Basis Set Exchange

6 votes
1 answer
746 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
16k 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
153 views

EPR spectrum of a singlet-triplet mixture

1 vote
1 answer
2k views

Which pH approximation to choose when?