Error
DOI: 10.14469/hpc/2097 Metadata
Created: 2017-01-19 16:28
Last modified: 2025-03-27 14:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: "CHSN_P81664" does not match any project, edit to fix. If the project is new it may not be in the system yet.
Description
The synthesis and properties of Spirobisquinolines.
Embargo
Access code: r93r-69n9
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1115 | These are datasets which have been superseded in some sense, or even created in error. They are here assigned the collection name NULL. Caveat emptor! |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/1860 | Computational data for Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design. |
| 10.14469/hpc/2187 | Test |
| 10.14469/hpc/2570 | MR-186 chloroform, conformation 2, lowest systematic MM |
| 10.14469/hpc/3752 | 1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane |
| 10.14469/hpc/2598 | test |
| 10.14469/hpc/2599 | test |
| 10.14469/hpc/2628 | fff |
| 10.14469/hpc/2648 | Crystal structure search |
| 10.14469/hpc/2762 | 3,4,5-Trifluorophenylboroxine benzylamine complex |
| 10.14469/hpc/2763 | 3,4,5-Trifluorophenylboroxine benzylamine complex |
| 10.14469/hpc/2766 | Di-2-chlorophenylboronic_B-O-B_di-2-phenylacetate.cif |
| 10.14469/hpc/3753 | 2-phenyl-1,3,2-diazaborinane |
| 10.14469/hpc/3124 | Compd3_300K_C6D6 |
| 10.14469/hpc/3178 | A mechanistic insight into the boron-catalysed direct amidation reaction. Crystal structure search queries. |
| 10.14469/hpc/3240 | ClMe3 Wiberg |
| 10.14469/hpc/4324 | Product, TS214a, b3lyp/6-311++g(d,p) TS biradical => aziridine -823.936211 |
| 10.14469/hpc/4377 | 3ca |
| 10.14469/hpc/4378 | 3ca |
| 10.14469/hpc/4268 | test |
| 10.14469/hpc/749 | 11B-5 CDCl3 |
| 10.14469/hpc/750 | 11B-19 CDCl3 |
| 10.14469/hpc/3720 | Me2Se NMR Def2-TZVPP |
| 10.14469/hpc/3725 | Se(Se)4 Wiberg C2v chloroform, Def2-TZVPP |
| 10.14469/hpc/4375 | 3ca |
| 10.14469/hpc/4376 | 3ca |
| 10.14469/hpc/5626 | HCCH, wB97XD/Def2-TZVPP, E=-77.3325179439, (C-H BDE 144.0 and 145.9, wB97XD/Def2-SVP) |
| 10.14469/hpc/7696 | FAIR Data table 1.a Computed free energies for substitution reactions of 11. |
| 10.14469/hpc/6152 | DOI test |
| 10.14469/hpc/5623 | H, uwB97XD/Def2-TZVPP, E=-0.502684766694 |
| 10.14469/hpc/5390 | test |
| 10.14469/hpc/5391 | test |
| 10.14469/hpc/5410 | test |
| 10.14469/hpc/5624 | C2 only wB97XD/ Def2-TZVPP E = -75.8658745743 (+H = -76.368559340994). 2nd BDE = 145.7 (145.9 Def2-SVP) |
| 10.14469/hpc/5479 | Co(II)-Tetraphenylporphyrin, +1 triplet, flattened Ph S4 E= -3294.87050603 G=-3294.331114 |
| 10.14469/hpc/5540 | Co(II)-Tetraphenylporphyrin, quartet, C2v planar Ph, saddle=2, G=-3294.520499 |
| 10.14469/hpc/5483 | Co(II)-Tetraphenylporphyrin, -1 singlet, flattened Ph, E=-3295.10849683 G=-3294.569463 DG=64.7 |
| 10.14469/hpc/5547 | Co(II)-Tetraphenylporphyrin, -1 triplet, Cs all-up isomer, E=-3295.13298481 G=-3294.600059 |
| 10.14469/hpc/5625 | HCC uwB97XD/Def2-TZVPP , E=-76.600802163, ΔE 144.0 for first dissociation |
| 10.14469/hpc/5099 | FAIR Data table. Computed relative free energies of cyclic chiral lactols |
| 10.14469/hpc/5970 | DFT calculations for model systems for cycloaddition/cycloelimination reactions: N2 loss |
| 10.14469/hpc/5098 | Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates |
| 10.14469/hpc/7123 | singlet, C2 symmetry G=-4003.441398 (Si-Si 2.972), compound 3 NMR |
| 10.14469/hpc/7124 | Compound 4, with GD3BJ dispersion, singlet G = -4003.441420 => Asymm sub G= -4003.442168 NMR |
| 10.14469/hpc/6704 | Interactive data visualisation of kinetic analysis |
| 10.14469/hpc/6703 | C2 Quintet CASSCF(8,8, Nroot=3)/Def2QZVPP alter 7 9 4 9 |
| 10.14469/hpc/6713 | NN(2+) Quintet CASSCF(8,8, Nroot=3)/Def2QZVPP alter 5 9 N=N stretch 1616 G -107.399449 |
| 10.14469/hpc/6702 | C2 Quintet CASSCF(8,8, Nroot=3)/Def2QZVPP alter 7 9 4 10 C=C stretch, 1532 G = -75.386467 |
| 10.14469/hpc/6723 | BN CASSCF(8,8,root=2) Quintet alter 7 9 B=N stretch 1183 cm-1 with Natural orbitals G = -78.894065 |
| 10.14469/hpc/6964 | CO4. Conf 1 |
| 10.14469/hpc/7342 | Compound 2B. Cation |
| 10.14469/hpc/7745 | test |
| 10.14469/hpc/7909 | Jenkins |
| 10.14469/hpc/10741 | Atropisomerisation in bromochloropolysiphenol |
| 10.14469/hpc/13612 | B3LYP/Def2-TZVPP, GD3BJ, TS, chair, trans, G = -1451.040796 |
| 10.14469/hpc/7898 | Full system. TS, G = -931.814609 |
| 10.14469/hpc/8165 | PhO radical, Def2-SVPD/SCRF=DCM, G -306.455336 |
| 10.14469/hpc/8278 | Free energies for dimerisation reactions of X+-CC− |
| 10.14469/hpc/8279 | FAIR Table 1. Free energies for dimerisation reactions of X+-CC− |
| 10.14469/hpc/11345 | Crystal structure data for Sample 19 |
| 10.14469/hpc/6011 | Difluoropolysiphenol, atropisomerisation F...F |
| 10.14469/hpc/10716 | Difluoro polysiphenol, TS, G = -1039.593549, DG = 10.5 kcal/mol |
| 10.14469/hpc/10061 | Computational data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D |
| 10.14469/hpc/11184 | Bicyclooxirane formation, Sn2, cis, final opening retro 2+2, TS4, Def2-SVPP, OH...Br H bond G = -2880.026702, IRC (H-bond discontinuity) |
| 10.14469/hpc/10100 | test |
| 10.14469/hpc/10101 | test |
| 10.14469/hpc/10569 | A test deposition |
| 10.14469/hpc/10113 | Be2 2- CCSD(T)/Def2-TZVPPD NBO freq |
| 10.14469/hpc/10128 | Folder upload |
| 10.14469/hpc/5411 | testin Live display using JSmol |
| 10.14469/hpc/14503 | |
| 10.14469/hpc/11427 | Sample 60: Syntheses and Characterization of Diverse Main Group, Transition, Lanthanide and Actinide Metal Complexes of Ethyl-3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylate and Related Bidentate Ligands |
| 10.14469/hpc/11551 | NMR Data for Bis(aqua) tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum (62), 1H |
| 10.14469/hpc/11550 | IR data for Bis(aqua) tris((4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-yl)oxy)lanthanum (62). |
| 10.14469/hpc/11389 | Error |
| 10.14469/hpc/14515 | |
| 10.14469/hpc/13604 | Error |
| 10.14469/hpc/14514 | |
| 10.14469/hpc/14507 | |
| 10.14469/hpc/14506 | |
| 10.14469/hpc/14505 | |
| 10.14469/hpc/12618 | TS 6 to 9a, H-mig G = -773.728780 IRC |
| 10.14469/hpc/14502 | |
| 10.14469/hpc/14500 | |
| 10.14469/hpc/13663 | B3LYP/Def2-TZVPP, GD3BJ, Chair, Trifluoromethyl, trans, G = -1490.348147 |
| 10.14469/hpc/14520 | Rzepa11 |
| 10.14469/hpc/14522 | Rzepa10 |
| 10.14469/hpc/14521 | Rzepa13 |
| 10.14469/hpc/14410 | Rzepa9 |
| 10.14469/hpc/11097 | Cyclopropyl solvolysis coupled to WH, IRC |
| 10.14469/hpc/14419 | |
| 10.14469/hpc/11102 | RbFSiMe3-cyclopropyl ring opening, G = -728.404692 Def2-TZVPP freq |
| 10.14469/hpc/14430 | |
| 10.14469/hpc/3605 | TS-1 B3LYP/6-31G(d) SCRF(IEFPCM,solvent=toluene) opt(calcfc,ts,noeigentest) freq |
| 10.14469/hpc/14434 | |
| 10.14469/hpc/15059 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Finding AID for NMR data |
| 10.14469/hpc/14456 | |
| 10.14469/hpc/14437 | |
| 10.14469/hpc/14490 | |
| 10.14469/hpc/14494 | |
| 10.14469/hpc/14436 | |
| 10.14469/hpc/14435 | |
| 10.14469/hpc/14597 | Calicheamicin, full system, reactant, wB97XD/Def2-svpp G = -5768.785232 ==> linear conformation -5768.650253 DG = 84.7 |