User pH13 - Yet another Philipp - Chemistry Stack Exchange

38 votes

5 answers

15k views

Generating neat orbitals/surfaces from molden/wfn-files

asked Jul 13, 2015 at 15:55

33 votes

2 answers

17k views

Sp5 hybridization in cyclopropane?

asked Sep 13, 2015 at 12:42

20 votes

1 answer

331 views

Similarities and Differences between Resonance and MCSCF treatments

asked Jul 20, 2015 at 10:44

18 votes

1 answer

799 views

Analytical solution of the Schrödinger Equation for AB^+ systems

asked Aug 1, 2015 at 13:42

17 votes

1 answer

763 views

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

asked Jul 21, 2015 at 19:11

16 votes

2 answers

2k views

Definition of the B3LYP functional in common QC programs

asked Oct 21, 2015 at 12:37

14 votes

1 answer

825 views

Calculated 13C NMR Shifts of brominated Carbons

asked Aug 6, 2015 at 16:22

12 votes

1 answer

450 views

Trying to understand SMILES(?) patterns

asked Aug 4, 2015 at 18:54

12 votes

0 answers

293 views

Calculating Triplet-Triplet Spin-Orbit Coupling

asked Feb 4, 2018 at 11:48

10 votes

2 answers

2k views

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

asked Apr 8, 2016 at 12:48

10 votes

2 answers

2k views

Excited-states properties with traditional density functional theory

asked Aug 9, 2016 at 9:48

9 votes

1 answer

808 views

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

asked Jun 11, 2020 at 23:18

8 votes

1 answer

751 views

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

asked Jul 5, 2015 at 3:34

7 votes

1 answer

801 views

Strange 1H-NMR signals/signal ratio

asked Jul 8, 2015 at 23:27

7 votes

1 answer

1k views

Custom-defined functionals in Gaussian 09

asked Oct 22, 2015 at 9:02

6 votes

2 answers

1k views

Negative LUMO Energy

asked Jan 7, 2016 at 9:10

6 votes

1 answer

209 views

Optimized General Contractions using the EMSL Basis Set Exchange

asked Mar 20, 2019 at 9:52

6 votes

1 answer

827 views

Gaussian vs. Lorentz/Cauchy distributions for artificial broadening

asked Aug 17, 2016 at 14:33

5 votes

1 answer

2k views

Calculating Raman Intensities from Static Raman Activities

asked Jan 30, 2016 at 10:42

5 votes

7 answers

18k views

Resources for learning Chemistry

asked Sep 14, 2015 at 13:49

4 votes

1 answer

1k views

How does Gaussian 09 normalize the excitation coefficients?

asked Apr 6, 2016 at 17:40

3 votes

1 answer

1k views

Isotropic Fermi Contact Couplings vs. Dipolar Coupling Constant

asked Mar 30, 2016 at 12:20

3 votes

0 answers

54 views

Calculate the Magnitude of Nonadiabatic Coupling

asked Feb 17, 2018 at 11:18

2 votes

1 answer

217 views

Avogadro Conformer Properties with Linux Version

asked Oct 31, 2016 at 18:48

2 votes

0 answers

166 views

EPR spectrum of a singlet-triplet mixture

asked Feb 19, 2016 at 16:12

1 vote

1 answer

2k views

Which pH approximation to choose when?

asked Mar 31, 2016 at 17:56

Stack Exchange Network

26 Questions

Generating neat orbitals/surfaces from molden/wfn-files

Sp5 hybridization in cyclopropane?

Similarities and Differences between Resonance and MCSCF treatments

Analytical solution of the Schrödinger Equation for AB^+ systems

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

Definition of the B3LYP functional in common QC programs

Calculated 13C NMR Shifts of brominated Carbons

Trying to understand SMILES(?) patterns

Calculating Triplet-Triplet Spin-Orbit Coupling

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

Excited-states properties with traditional density functional theory

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

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

Strange 1H-NMR signals/signal ratio

Custom-defined functionals in Gaussian 09

Negative LUMO Energy

Optimized General Contractions using the EMSL Basis Set Exchange

Gaussian vs. Lorentz/Cauchy distributions for artificial broadening

Calculating Raman Intensities from Static Raman Activities

Resources for learning Chemistry

How does Gaussian 09 normalize the excitation coefficients?

Isotropic Fermi Contact Couplings vs. Dipolar Coupling Constant

Calculate the Magnitude of Nonadiabatic Coupling

Avogadro Conformer Properties with Linux Version

EPR spectrum of a singlet-triplet mixture

Which pH approximation to choose when?