Computation data for Henry Rzepa's blog

DOI: 10.14469/hpc/177 Metadata

Created: 2015-12-24 19:26

Last modified: 2024-05-27 10:39

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/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 π-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 σ or π nucleophilic reactivity of imines?
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/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 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/6436 The (+) in D-(+)-glyceraldehyde means it has a positive optical rotation? Wrong!
10.14469/hpc/2478 π-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 CH⋅⋅⋅π 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 σ or π 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 “tpap” (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 π-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 σ or π 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/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