pentavalentcarbon
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6 answers
42 votes
7k views
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Can an atom bond with more than 8 other atoms?
7 answers
39 votes
23k views
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Why is BCl3 a monomer whereas AlCl3 exists as a dimer?
5 answers
32 votes
10k views
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Where did amino acids get their one-letter codes?
3 answers
27 votes
2k views
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A comprehensive list of theoretical approximations that are used in computational chemistry
2 answers
23 votes
3k views
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Cubane systematic name
1 answers
23 votes
641 views
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Structure that breaks InChI
2 answers
22 votes
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Why don't trigonal S and P compounds undergo inversion at room temperature?
1 answers
20 votes
781 views
9 bookmarks
What is occuring on the quantum level when a molecule rotates plane polarized light?
2 answers
19 votes
6k views
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What is the perfect definition for chirality?
1 answers
17 votes
1k views
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Hellmann-Feynman Forces with Hartree-Fock
1 answers
17 votes
15k views
4 bookmarks
How can I draw metallocenes in ChemDraw?
1 answers
16 votes
362 views
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Conflict Between Organic and Physical Chemists--explaining the intensities of IR absorptions
3 answers
16 votes
4k views
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Modern alternatives to Gaussian
1 answers
14 votes
576 views
4 bookmarks
Dipole-quadrupole polarizability term for induced dipole
2 answers
14 votes
726 views
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After a unitary transformation, is Koopmans' theorem still valid?
3 answers
13 votes
1k views
7 bookmarks
Is it reasonable to use natural orbitals of an unrestricted HF calculation as a basis to start a CASSCF calculation for a radical
2 answers
13 votes
4k views
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Why is Density Functional Theory notoriously bad at describing oxygen molecules?
4 answers
12 votes
5k views
3 bookmarks
Are complex ions thermochromic?
2 answers
12 votes
13k views
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Does the dipole moment increase or decrease by increasing the bond length?
1 answers
12 votes
191 views
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Importance of higher order exchange terms?
1 answers
11 votes
612 views
5 bookmarks
Two-electron integral algorithm
1 answers
11 votes
138 views
3 bookmarks
What equipment is used for two-dimensional IR spectroscopy and how can the molecular structure of a compound be resolved?
1 answers
10 votes
11k views
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B3LYP Explained
1 answers
10 votes
592 views
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What is the reason for including excited states in the wave function in post-Hartree Fock methods?
1 answers
10 votes
575 views
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Cauchy-Schwarz inequality for integral derivatives
2 answers
9 votes
1k views
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Python command line tool to get chemical structure
3 answers
9 votes
665 views
2 bookmarks
Why is the equilibrium constant defined that way intuitively?
1 answers
9 votes
138 views
3 bookmarks
How big is the influence of basis set and functional on ZPE and thermal corrections?
3 answers
9 votes
2k views
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Animate molecular vibrations as multiple xyz coordinate files
0 answers
7 votes
359 views
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Computational heat of reation vs. using literature values