Computation data for Henry Rzepa's blog

DOI: 10.14469/hpc/177 Metadata

Created: 2015-12-24 19:26

Last modified: 2019-04-17 19:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Ancillary files for Blog at <a href=""> at</a>


10.14469/hpc/118 Streptorubin
10.14469/hpc/144 Atropisomerism in Taxol intermediates
10.14469/hpc/222 QTAIM analysis for C2
10.14469/hpc/241 QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level
10.14469/hpc/243 QTAIM analysis of ethyne, HCCH
10.14469/hpc/242 QTAIM Analysis for C2
10.14469/hpc/249 Crystal structures containing Sn...Sn bonds
10.14469/hpc/250 QTAIM analysis of system with close H...H contact
10.14469/hpc/361 Substituted ammonium hydroxides
10.14469/hpc/370 Crystal structures containing the hydronium cation
10.14469/hpc/380 Search for Azane oxide
10.14469/hpc/382 Imperial College High Performance Computing Service Data Repository Metadata Schema
10.14469/hpc/407 Deuteronium deuteroxide; free energy differences.
10.14469/hpc/440 Search query for F(-) coordinated by hydrogen bonds
10.14469/hpc/1974 Cyclic metallocene oligomers
10.14469/hpc/487 Crystal structure search using enhanced nucleophiles
10.14469/hpc/642 A wider look at the π-complex theory of metal-alkene compounds.
10.14469/hpc/662 XeF5
10.14469/hpc/665 Search for HO interactions to indoles, pyrroles, furans, and thiophenes
10.14469/hpc/673 How does an OH or NH group approach an aromatic ring to hydrogen bond with its π-face?
10.14469/hpc/696 Anomeric effects at boron, silicon and phosphorus.
10.14469/hpc/936 Anomeric effects at carbon, involving lone pairs originating from one or two nitrogens
10.14469/hpc/1981 CrN bond length searches
10.14469/hpc/1054 Example of mnpub file signed using the Mestrelab key
10.14469/hpc/1221 Anomeric interactions at atom centres
10.14469/hpc/1704 σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.
10.14469/hpc/2316 Crystal structure searches for Boron analogues to the norbornyl cation
10.14469/hpc/1959 Long C=C bonds
10.14469/hpc/1743 σ or π nucleophilic reactivity of imines
10.14469/hpc/1985 CrN123: QTAIM analysis
10.14469/hpc/2429 The conformation of enols
10.14469/hpc/2478 π-Facial hydrogen bonds to alkynes (revisited): how close can an acidic hydrogen approach?
10.14469/hpc/1913 The smallest C-C-C angle?
10.14469/hpc/2320 Magnesium oxalate > carbon monoxide + magnesium carbonate Def2-TZVPPD
10.14469/hpc/2424 Norbornyl chloride ion pair, B2PLYPD3/Def2-TZVPP/SCRF=water
10.14469/hpc/2537 The challenges in curating research data: one case study.
10.14469/hpc/2154 Na2He: a stable compound of helium and sodium at high pressure.
10.14469/hpc/2230 Crystallographic searches for cyclobutadiene and cyclo-octatetraenes
10.14469/hpc/2231 Stable “unstable” molecules: a crystallographic survey of cyclobutadienes and cyclo-octatetraenes.
10.14469/hpc/2233 Unusual hydrogen bonding. Ammonium tetraphenylborate.
10.14469/hpc/2235 AMPHEB C2v dimer, desymmetrized.
10.14469/hpc/2437 The solvation of chloride anion by water molecules
10.14469/hpc/2462 Conformation searches for carboxylic acids
10.14469/hpc/2441 Norbornyl cation, CCSD/Def-TZVPP Optimised geometry
10.14469/hpc/2471 The π-π stacking of aromatic rings: what is the closest approach?
10.14469/hpc/2473 π-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach?
10.14469/hpc/2477 π-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach?
10.14469/hpc/2524 How does carbon dioxide coordinate to a metal?
10.14469/hpc/2594 CH⋅⋅⋅π Interactions between Methyl and Carbonyl Groups in Proteins: a small molecule check.
10.14469/hpc/2675 Chemistry rich diagrams: do crystal structures carry spin information?
10.14469/hpc/2700 Dispersion "bonds" not involving hydrogen?
10.14469/hpc/2752 Accessing (raw) chemical data: a peek into the CIF format.
10.14469/hpc/2875 The coordination mode of metal-carbonyl complexes
10.14469/hpc/2884 Agostic Interactions
10.14469/hpc/2918 Hydrogen bond strength as a function of ring size.
10.14469/hpc/2921 How to tame an oxidant: the mysteries of “tpap” (tetra-n-propylammonium perruthenate).
10.14469/hpc/2968 σ or π nucleophilic reactivity of imines?
10.14469/hpc/2704 A26.H2 => N+C-, H substituted, IRC
10.14469/hpc/2705 A26.H2 = > N+C-, H substituted
10.14469/hpc/3016 dyotropic protonated O, ion pair TS3 IRC
10.14469/hpc/2998 Dyotropic protonated O, ion pair 5-ring reactant
10.14469/hpc/3134 TBUCBD01 singlet
10.14469/hpc/3095 dyotropic protonated O, ion pair TS , wB98XD/Def2-TZVPPD/SCRF=DCM
10.14469/hpc/3140 Dyotropic protonated O, ion pair 5-ring reactant, Def2-TZVPPD
10.14469/hpc/3009 dyotropic protonated O, ion pair TS3
10.14469/hpc/3268 Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR).
10.14469/hpc/4473 Why do flowers such as Red Roses, Peonies, Dahlias, Delphiniums, exhibit so many shades of colours?
10.14469/hpc/3587 Hypervalent helium
10.14469/hpc/3925 Never mind main group "hypervalency", what about transition metal "hypervalency"?
10.14469/hpc/3723 Se(Se)4 Wiberg C2v chloroform, Def2-TZVPP
10.14469/hpc/3724 Hypervalent or not? A fluxional triselenide.
10.14469/hpc/4642 Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding
10.14469/hpc/4650 Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.
10.14469/hpc/4678 Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.
10.14469/hpc/4713 Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.
10.14469/hpc/4073 Aromaticity-induced basicity.
10.14469/hpc/4598 The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).
10.14469/hpc/4704 Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection.
10.14469/hpc/3599 Curly_arrows
10.14469/hpc/4909 Epoxidation of ethene: a new substituent twist.
10.14469/hpc/4924 Dispersion-induced triplet aromatisation?
10.14469/hpc/5045 The Graham reaction: Deciding upon a "reasonable mechanism".
10.14469/hpc/5107 Molecuar braids
10.14469/hpc/5131 The shortest known CF…HO hydrogen bond.
10.14469/hpc/176 The mechanism of diazo coupling to indoles
10.14469/hpc/5461 Imaging vibrational normal modes of a single molecule.