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pH13 - Yet another Philipp
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4 answers
41 votes
2k views
8 bookmarks
Do symmetric hydrogen bonds in neutral molecules exist?
3 answers
40 votes
2k views
9 bookmarks
Is Hexafluorocyclohexane the "Most Polar" Small Molecule?
4 answers
38 votes
5k views
28 bookmarks
DFT Functional Selection Criteria
6 answers
33 votes
2k views
11 bookmarks
Synthesis Golf I: Sodium Fluvastatin
1 answer
32 votes
934 views
5 bookmarks
Why does hyperconjugation help for ring cleavage?
1 answer
30 votes
559 views
10 bookmarks
Imaginary Bonding Interactions
3 answers
27 votes
2k views
21 bookmarks
A comprehensive list of theoretical approximations that are used in computational chemistry
3 answers
23 votes
2k views
7 bookmarks
What's the longest C=C bond?
2 answers
21 votes
3k views
10 bookmarks
How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?
1 answer
20 votes
4k views
16 bookmarks
What exactly is meant by 'multi-configurational' and 'multireference'?
2 answers
18 votes
534 views
3 bookmarks
(Computationally) finding similarity between two organic compounds
1 answer
17 votes
2k views
2 bookmarks
Orbital correlation diagram for the cleavage of cyclopropylmethylene carbene
4 answers
16 votes
2k views
9 bookmarks
Easiest way (software) to visualize charge density from an .xyz file with point-charges?
1 answer
16 votes
461 views
4 bookmarks
Classifying some molecular orbitals after Hartree-Fock calculation
1 answer
16 votes
189 views
3 bookmarks
How sure can we be about the structure of purine?
2 answers
15 votes
2k views
8 bookmarks
What do short-range and long-range corrections mean in DFT methods?
1 answer
15 votes
328 views
3 bookmarks
By how many pKa units will the pKa value of a ketone be minimized by addition of a Lewis acid
1 answer
14 votes
3k views
6 bookmarks
Why are the total energies of transition states so commonly corrected for zero-point vibrational energy?
2 answers
13 votes
8k views
4 bookmarks
How do I compare the C=C bond lengths in this cumulene?
0 answers
13 votes
312 views
3 bookmarks
Rotation around CC bond in 1,2-dioxetane: transition states and local minimum structures
1 answer
13 votes
526 views
4 bookmarks
Stereoelectronic effects in carbamate carbonyl oxygen attack on halide
0 answers
13 votes
333 views
2 bookmarks
What is the largest coupled cluster calculation that has ever been done (as of March 2019)?
2 answers
13 votes
245 views
3 bookmarks
Is it possible for the kinetic energy integral to be negative?
1 answer
12 votes
359 views
3 bookmarks
What is the structure of trifluoromethanesulfonic acid in the gas phase?
2 answers
12 votes
669 views
6 bookmarks
Better functionals to work with transition metals
4 answers
12 votes
6k views
3 bookmarks
Comparing basicity of imidazole and 2-imidazoline
5 answers
11 votes
2k views
4 bookmarks
Visualizing atoms in XYZ file with colors representing partial charges
1 answer
10 votes
4k views
4 bookmarks
Basicities of nitrogen atoms in purine
1 answer
10 votes
2k views
10 bookmarks
Initial guess for Unrestricted Hartree-Fock calculation
1 answer
10 votes
2k views
7 bookmarks
Calclulation of MP2 first order wave function