Computation data for Henry Rzepa's blog
DOI: 10.14469/hpc/177 Metadata
Created: 2015-12-24 19:26
Last modified: 2024-10-08 07:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Ancillary files for Blog at <a href="http://www.ch.ic.ac.uk/rzepa/blog/"> at http://www.ch.ic.ac.uk/rzepa/blog/</a>
Members
DOI | Description |
---|---|
10.14469/hpc/144 | Atropisomerism in Taxol intermediates |
10.14469/hpc/241 | QTAIM analysis for the Cr2 complex at the CASSCF(14,14)/6-311G(d) level |
10.14469/hpc/407 | Deuteronium deuteroxide; free energy differences. |
10.14469/hpc/642 | A wider look at the Ï-complex theory of metal-alkene compounds. |
10.14469/hpc/1221 | Anomeric interactions at atom centres |
10.14469/hpc/118 | Streptorubin |
10.14469/hpc/2235 | AMPHEB C2v dimer, desymmetrized. |
10.14469/hpc/7385 | The Willgerodt-Kindler reaction. Completing the Box set. |
10.14469/hpc/2968 | Ï or Ï nucleophilic reactivity of imines? |
10.14469/hpc/2230 | Crystallographic searches for cyclobutadiene and cyclo-octatetraenes |
10.14469/hpc/2231 | Stable âunstableâ molecules: a crystallographic survey of cyclobutadienes and cyclo-octatetraenes. |
10.14469/hpc/2233 | Unusual hydrogen bonding. Ammonium tetraphenylborate. |
10.14469/hpc/3723 | Se(Se)4 Wiberg C2v chloroform, Def2-TZVPP |
10.14469/hpc/6179 | Bond length alternation (BLA) in large aromatic rings: an experimental reality check. |
10.14469/hpc/7965 | The chemistry of scents: Vetifer oil. |
10.14469/hpc/2998 | Dyotropic protonated O, ion pair 5-ring reactant |
10.14469/hpc/7214 | The strongest bond in the universe: revisited ten years on. |
10.14469/hpc/4909 | Epoxidation of ethene: a new substituent twist. |
10.14469/hpc/6470 | Molecules of the year – 2019: Topological molecular nanocarbons: All-benzene catenane and trefoil knot |
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/4924 | Dispersion-induced triplet aromatisation? |
10.14469/hpc/6186 | Catalytic Mitsunobo |
10.14469/hpc/7218 | UFILOM E = -2561.35287995 E +104.0 (singlet) |
10.14469/hpc/5990 | A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles. |
10.14469/hpc/662 | XeF5 |
10.14469/hpc/2316 | Crystal structure searches for Boron analogues to the norbornyl cation |
10.14469/hpc/2424 | Norbornyl chloride ion pair, B2PLYPD3/Def2-TZVPP/SCRF=water |
10.14469/hpc/2429 | The conformation of enols |
10.14469/hpc/2437 | The solvation of chloride anion by water molecules |
10.14469/hpc/2441 | Norbornyl cation, CCSD/Def-TZVPP Optimised geometry |
10.14469/hpc/2462 | Conformation searches for carboxylic acids |
10.14469/hpc/2471 | The Ï-Ï stacking of aromatic rings: what is the closest approach? |
10.14469/hpc/2473 | Ï-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach? |
10.14469/hpc/2477 | Ï-Facial hydrogen bonds to alkenes (revisited): how close can an acidic hydrogen approach? |
10.14469/hpc/6436 | The (+) in D-(+)-glyceraldehyde means it has a positive optical rotation? Wrong! |
10.14469/hpc/2478 | Ï-Facial hydrogen bonds to alkynes (revisited): how close can an acidic hydrogen approach? |
10.14469/hpc/2524 | How does carbon dioxide coordinate to a metal? |
10.14469/hpc/2537 | The challenges in curating research data: one case study. |
10.14469/hpc/6194 | Bond length alternation (BLA) in large conjugated rings: an update. |
10.14469/hpc/10002 | Infinitene, C40, C44, C48 versions |
10.14469/hpc/2594 | CHâ â â Ï Interactions between Methyl and Carbonyl Groups in Proteins: a small molecule check. |
10.14469/hpc/6445 | What effect do explicit solvent molecules have on calculated optical rotation: D-(+)-Glyceraldehyde. |
10.14469/hpc/4704 | Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection. |
10.14469/hpc/6226 | Does Kekulene have Kekulé vibrational modes? |
10.14469/hpc/10226 | C4, CCSD(T)/Def2-TZVPPD SCRF=DCM D2h, G = -151.544605 (linear) => Product -151.557978 D2h DG = -8.4 |
10.14469/hpc/7990 | The small-molecule antiviral compound Molnupiravir: an exploration of its tautomers. |
10.14469/hpc/6457 | Sign inversions in optical rotation as a function of wavelength (ORD spectra) |
10.14469/hpc/12185 | A look at the dyes used in the Bayeaux tapestry. |
10.14469/hpc/2700 | Dispersion "bonds" not involving hydrogen? |
10.14469/hpc/2704 | A26.H2 => N+C-, H substituted, IRC |
10.14469/hpc/2752 | Accessing (raw) chemical data: a peek into the CIF format. |
10.14469/hpc/6510 | L-Malic acid: An exercise in conformational analysis impacting upon optical rotatory dispersion (ORD). |
10.14469/hpc/2884 | Agostic Interactions |
10.14469/hpc/8190 | Two new reality-based suggestions for molecules with a quadruple bond to carbon. |
10.14469/hpc/7027 | The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway. |
10.14469/hpc/176 | The mechanism of diazo coupling to indoles |
10.14469/hpc/440 | Search query for F(-) coordinated by hydrogen bonds |
10.14469/hpc/936 | Anomeric effects at carbon, involving lone pairs originating from one or two nitrogens |
10.14469/hpc/1054 | Example of mnpub file signed using the Mestrelab key |
10.14469/hpc/1704 | Ï or Ï nucleophilic reactivity of imines? A mechanistic twist emerges. |
10.14469/hpc/6139 | The Kekulé vibration as a function of ring size looked at in a different way. |
10.14469/hpc/2154 | Na2He: a stable compound of helium and sodium at high pressure. |
10.14469/hpc/2675 | Chemistry rich diagrams: do crystal structures carry spin information? |
10.14469/hpc/2875 | The coordination mode of metal-carbonyl complexes |
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 âtpapâ (tetra-n-propylammonium perruthenate). |
10.14469/hpc/3095 | dyotropic protonated O, ion pair TS , wB98XD/Def2-TZVPPD/SCRF=DCM |
10.14469/hpc/3268 | Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR). |
10.14469/hpc/8196 | A reality-based suggestion for a molecule with a metal M⩸N quadruple bond. |
10.14469/hpc/5131 | The shortest known CF…HO hydrogen bond. |
10.14469/hpc/3925 | Never mind main group "hypervalency", what about transition metal "hypervalency"? |
10.14469/hpc/6038 | Cyclo[18]carbon: The Kekule vibration calculated |
10.14469/hpc/1974 | Cyclic metallocene oligomers |
10.14469/hpc/4073 | Aromaticity-induced basicity. |
10.14469/hpc/2320 | Magnesium oxalate > carbon monoxide + magnesium carbonate Def2-TZVPPD |
10.14469/hpc/2705 | A26.H2 = > N+C-, H substituted |
10.14469/hpc/5045 | The Graham reaction: Deciding upon a "reasonable mechanism". |
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/3587 | Hypervalent helium |
10.14469/hpc/6527 | Molecules of the year – 2019: twisty tetracene. |
10.14469/hpc/5943 | CH...O hydrogen bonding competing with dispersion attractions. |
10.14469/hpc/6531 | Hydrogen bonds: carbon as an acceptor rather than as a donor? |
10.14469/hpc/5461 | Imaging vibrational normal modes of a single molecule. |
10.14469/hpc/4473 | Why do flowers such as Red Roses, Peonies, Dahlias, Delphiniums, exhibit so many shades of colours? |
10.14469/hpc/3599 | Curly_arrows |
10.14469/hpc/222 | QTAIM analysis for C2 |
10.14469/hpc/243 | QTAIM analysis of ethyne, HCCH |
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/5107 | Molecuar braids |
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/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 Ï-face? |
10.14469/hpc/696 | Anomeric effects at boron, silicon and phosphorus. |
10.14469/hpc/5590 | An Ambimodal Trispericyclic Transition State |
10.14469/hpc/7527 | William Perkin and the history of Mauveine. Selected links |
10.14469/hpc/7528 | William Perkin and the history of Mauveine. Selected links |
10.14469/hpc/8206 | A suggestion for a molecule with a M⩸C quadruple bond with trigonal metal coordination. |
10.14469/hpc/7440 | Trimerous pericyclic reactions |
10.14469/hpc/5610 | Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond? |
10.14469/hpc/13925 | Detecting anomeric effects in tetrahedral carbon bearing four oxygen substituents. |
10.14469/hpc/6554 | Carbon as a hydrogen bond acceptor: can dicarbon (C2) act in this manner? |
10.14469/hpc/7537 | A new example of a quadruple bond from carbon - to Fe. |
10.14469/hpc/9886 | PhIFCCSiMe3 wB97XD/Def2-SVPP, SCRF=DCM G = -1867.752691 (-1,867.623166 fragmented) = 53.3 (corrected by -28.0) |
10.14469/hpc/9890 | FSiMe3 G = -1262.726968 |
10.14469/hpc/10346 | B2N2: a 10-electron four-atom molecule with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity. |
10.14469/hpc/6278 | The structure of tetrodotoxin |
10.14469/hpc/7584 | Is cyanogen chloride (fluoride) a source of CN(+)? |
10.14469/hpc/7806 | The thermal reactions took precisely the opposite stereochemical course to that which we had predicted |
10.14469/hpc/10257 | Bicyclo B4, CCSD(T)/Def2-TZVPPD calculation |
10.14469/hpc/6069 | Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated. |
10.14469/hpc/10258 | N4, D2h, CCSD(T)/Def2-TZVPPD |
10.14469/hpc/6572 | Can a carbon radical act as a hydrogen bond acceptor? |
10.14469/hpc/9158 | A Comparison of descriptive metadata across different data repositories |
10.14469/hpc/10383 | CsF8(-) and CsF8(+) |
10.14469/hpc/1743 | Ï or Ï nucleophilic reactivity of imines |
10.14469/hpc/8020 | Deltamethrin - a polymorphed insecticide |
10.14469/hpc/8043 | A computational mechanism for the aqueous hydrolysis of a ketal to a ketone and alcohol. |
10.14469/hpc/361 | Substituted ammonium hydroxides |
10.14469/hpc/10820 | Unexpected Isomerization of Oxetane-Carboxylic Acids |
10.14469/hpc/487 | Crystal structure search using enhanced nucleophiles |
10.14469/hpc/242 | QTAIM Analysis for C2 |
10.14469/hpc/370 | Crystal structures containing the hydronium cation |
10.14469/hpc/6367 | Prediction preceding experiment in chemistry - how unlucky was John Kirkwood? |
10.14469/hpc/8374 | Two record breakers for the anomeric effect; one real, the other not. |
10.14469/hpc/10267 | A four-atom molecule exhibiting simultaneous compliance with Hückel 4n+2 and Baird 4n selection rules for ring aromaticity. |
10.14469/hpc/6599 | Comment on "Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces". The heptet states for related molecules. |
10.14469/hpc/10368 | Geometries of proton transfers: modelled using total energy or free energy? |
10.14469/hpc/10862 | Unexpected Isomerization of Oxetane-Carboxylic Acids – a computational study |
10.14469/hpc/8067 | A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis. |
10.14469/hpc/8068 | Hydronium Hydroxide energies |
10.14469/hpc/10852 | An adapter library that will convert a web page with old-style applet tags into modern JSmol objects and buttons. |
10.14469/hpc/8071 | Dimethyl ketal hydrolysis catalysed by hydroxide and hydronium ions |
10.14469/hpc/6731 | Molecules of the year 2019: Hexagonal planar crystal structures. |
10.14469/hpc/10106 | Chasing ever higher bond orders; the strange case of beryllium. |
10.14469/hpc/7855 | The Stevens rearrangement: how history gives us new insights. |
10.14469/hpc/10593 | Checking a conclusion we made in 1987: Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide |
10.14469/hpc/7172 | Choreographing a chemical ballet: what happens if you change one of the actors? |
10.14469/hpc/5691 | Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕. |
10.14469/hpc/10619 | Dioxane tetraketone - an ACS molecule of the week with a mystery |
10.14469/hpc/1913 | The smallest C-C-C angle? |
10.14469/hpc/1959 | Long C=C bonds |
10.14469/hpc/1981 | CrN bond length searches |
10.14469/hpc/1985 | CrN123: QTAIM analysis |
10.14469/hpc/3009 | dyotropic protonated O, ion pair TS3 |
10.14469/hpc/13532 | Molecules of the year 2023. |
10.14469/hpc/12584 | Blue blood. |
10.14469/hpc/8307 | A closer look at that fourth bond in diatomic C2. |
10.14469/hpc/11246 | A new type of bispericyclic reaction: Cyclopropanone + butadiene. |
10.14469/hpc/11956 | Gaseous carbon: The energetics of two forms of tetracarbon, C4. |
10.14469/hpc/7375 | PBTL RSSR DMF |
10.14469/hpc/3016 | dyotropic protonated O, ion pair TS3 IRC |
10.14469/hpc/3134 | TBUCBD01 singlet |
10.14469/hpc/3140 | Dyotropic protonated O, ion pair 5-ring reactant, Def2-TZVPPD |
10.14469/hpc/3724 | Hypervalent or not? A fluxional triselenide. |
10.14469/hpc/11269 | Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls. |
10.14469/hpc/11441 | Image CIF test |
10.14469/hpc/12231 | Determining absolute configuration: Cylindricine. |
10.14469/hpc/11159 | Examples of inverted or hemispherical carbon? |
10.14469/hpc/10406 | 3-Methyl-5-phenylpyrazole: a crystallographic enigma? |
10.14469/hpc/11148 | What is the largest angle possible at 4-coordinate carbon? |
10.14469/hpc/11132 | Why does octafluorocubane have such a high sublimation point? |
10.14469/hpc/12434 | Three and four bond rotations |
10.14469/hpc/12022 | Molecules of the year -2022. Data issues! |
10.14469/hpc/12702 | Diberyllocene. |
10.14469/hpc/13171 | The "double-headed" Curly arrow in mechanistic representations |
10.14469/hpc/12299 | One vs two bond rotation - An example using Acyl amides |
10.14469/hpc/13151 | Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride. |
10.14469/hpc/13493 | SAXITB7-1-9-1-10-1-1-1-21-1-2, G = -1075.435279 |
10.14469/hpc/14546 | Mechanism of the Masamune-Bergman reaction |
10.14469/hpc/14583 | Mechanism of the Masamune-Bergman reaction. Calicheamicin |
10.14469/hpc/14632 | Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high? |
10.14469/hpc/14642 | A carbon-carbon one-electron bond! Or a weak carbon-carbon interaction? |
10.14469/hpc/14092 | Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents. |
10.14469/hpc/14236 | Exploring Methanetriol - "the Formation of an Impossible Molecule" |
10.14469/hpc/14280 | Possible Formation of an Impossible Molecule? |
10.14469/hpc/14295 | Test of CDATA declaration in Description field |
10.14469/hpc/14296 | CData Test 1a |
10.14469/hpc/14297 | CData test 1b |