Popular theoretical methods predict benzene and arenes to be nonplanar.
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Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexaneMillimetre wave spectroscopy of PANHs: phenanthridine.Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation.Infrared spectra of the protonated neurotransmitter histamine: competition between imidazolium and ammonium isomers in the gas phase.Intramolecular basis set superposition error as a measure of basis set incompleteness: can one reach the basis set limit without extrapolation?Model for the fast estimation of basis set superposition error in biomolecular systemsA reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.Substituent effects in C6F6-C6H5X stacking interactions.Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations.Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.Reliable structures and energetics for two new delocalized pi...pi prototypes: cyanogen dimer and diacetylene dimer.Compactness aromaticity of atoms in molecules.Accurate benchmark calculations on the gas-phase basicities of small molecules.A tractable and accurate electronic structure method for static correlations: the perfect hextuples model.Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion.A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state.Enthalpy of formation and anharmonic force field of diacetylene.Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem.The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends.Efficient floating diffuse functions for accurate characterization of the surface-bound excess electrons in water cluster anions.Methyl Internal Rotation in the Microwave Spectrum of o-Methyl Anisole.Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.The role of tautomers in the UV absorption of urocanic acid.The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylideneComputational organic chemistryIs quantum chemical treatment of biopolymers accurate? Intramolecular basis set superposition error (BSSE)Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition errorStructural and Electronic Properties of Low-Dimensional C-Nanoassemblies and Possible Analogues for Si (and Ge)Ab initio study on anomalous structures of anionic [(N-heterocycle)-CO2]− complexesThe B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study
P2860
Q28302288-0DD645B3-66B7-4956-AB3C-264FE5CF3206Q33270018-68BAAC1E-2434-459E-9B38-BB4104A1F887Q33281912-C6B73FAD-A00A-4601-B9A6-374364041217Q33974978-7CCD2495-5FD0-49E2-818F-846CDC4AB512Q34620258-1FB68666-69DC-499A-93AD-25969022A4ABQ35540495-F5067AC8-1A63-4685-AE4A-6AF362BF2320Q36652892-DAB9616C-6AEB-4989-B4E2-867740C4C357Q36855621-5C0BAD0C-F022-4C8B-B08D-D8F8A3AF5A0AQ38852451-604F786E-7AD6-4639-B95B-751ADEA9607DQ39797725-005BDAF6-9850-4EEB-B4D6-59F5A93858E7Q40071463-1F0CBFA8-3A98-4C30-9EB5-3FA91AAFF055Q40224102-DD5B9602-B0DE-492F-A2D9-738F80D83318Q40592031-72E6CE49-E8D5-4F3F-9352-703E47E3ED2CQ41836570-DEF9276C-F684-4179-BDE3-8854A333A663Q42969693-EE3D2281-2E50-4178-9692-DE1F4B45A780Q43185935-D4408D78-A30F-47C7-90BF-4ACF37E20FD3Q43225913-974C61B4-AB15-4081-855D-33DA79866D35Q46050257-20579E52-4546-481B-A622-2B3C9F5B80F5Q46134580-13AE8847-6447-45ED-895A-9AC6EF7BB893Q46644815-336C17E4-FA16-42CF-BD5C-55FE8387555CQ46773447-AA8F5AE1-099A-43D8-892E-CDA7D624428CQ47878341-70C361FD-0DCE-4A34-8236-CD72F48513C3Q48046190-8FB68C89-346C-4FF4-B0FB-0D1433D866E2Q48050336-BFF471D3-A091-4D0B-8F54-30BF7A26D73CQ48178064-05A51418-2506-4550-B77F-015F62A6730DQ48786307-67716C0D-E70F-4859-BBD3-9FFFB1237087Q49067657-08D46DCF-E35A-47C7-9BD5-FE297BA152A6Q50230912-6935E1A8-4E9B-4DAD-B0CF-F24FDCD29BF9Q50547098-CBA125B6-75A3-45E6-9AA3-B6C268AE912FQ53586554-BE62BF6B-47AF-43DB-8354-C663D6C9D23DQ56978316-5D5A8285-6B0C-4195-BFF8-4B32022631D4Q57255940-9AB1901B-F366-40E5-8B01-09CBEA367AB9Q57255949-9D0D33B7-1CC9-4240-BE6C-9FC0EABC41B8Q58691225-0899A6B7-406F-47E5-8A9E-89E1260B7084Q59021831-9B9ABD94-563A-42F5-BEF0-F1A2BFABB4C9Q59303553-D2679AC9-F363-4E37-B8CE-BB3B51D15C85
P2860
Popular theoretical methods predict benzene and arenes to be nonplanar.
description
2006 nî lūn-bûn
@nan
2006 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Popular theoretical methods predict benzene and arenes to be nonplanar.
@ast
Popular theoretical methods predict benzene and arenes to be nonplanar.
@en
Popular theoretical methods predict benzene and arenes to be nonplanar.
@nl
type
label
Popular theoretical methods predict benzene and arenes to be nonplanar.
@ast
Popular theoretical methods predict benzene and arenes to be nonplanar.
@en
Popular theoretical methods predict benzene and arenes to be nonplanar.
@nl
prefLabel
Popular theoretical methods predict benzene and arenes to be nonplanar.
@ast
Popular theoretical methods predict benzene and arenes to be nonplanar.
@en
Popular theoretical methods predict benzene and arenes to be nonplanar.
@nl
P2093
P356
P1476
Popular theoretical methods predict benzene and arenes to be nonplanar.
@en
P2093
Andrew C Simmonett
Franklin E Leach
Henry F Schaefer
Paul V R Schleyer
Wesley D Allen
P304
P356
10.1021/JA0630285
P407
P50
P577
2006-07-01T00:00:00Z