Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
about
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes.Metal Ion Modeling Using Classical MechanicsQuantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + Cu(111).Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.Bond dissociation energies of TiSi, ZrSi, HfSi, VSi, NbSi, and TaSi.Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se).Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.Accurate experimental and theoretical enthalpies of association of TiCl4 with typical Lewis bases used in heterogeneous Ziegler-Natta catalysis.Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Bond dissociation energies of diatomic transition metal selenides: TiSe, ZrSe, HfSe, VSe, NbSe, and TaSe.A note on the accuracy of KS-DFT densities.MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
P2860
Q30100997-34589E2B-0AFE-424A-B0A3-65120EA59CDFQ30363020-A6AB5633-F838-4573-AA99-C2F90016A7E3Q33900190-966A4634-D3EC-444A-A195-52A1DADFDD37Q38666793-CDD51FE5-A57B-4F1C-9610-81C8CD1E1E21Q39017808-9D83EF36-BDC3-48AB-A201-4C775A42A412Q46313195-2835115F-365C-4545-ADEF-B6DF01734F02Q46382673-81A2FE9E-F77D-4F94-A226-A35261455AE8Q46574611-91270744-392A-489D-BD12-77C3902F7044Q47623856-16AB4B80-D836-43BF-A07D-4A47AC2B1324Q48044232-02EB1CE9-322E-4C26-BF5A-EC90D4C0115CQ48047860-98FF8C77-E6FD-4A09-8AAE-F45CA5E6D3DFQ48056193-01443B6E-E8E4-468E-A074-680F466EC1E6Q53495303-61214278-6AD1-48A0-BEED-CC7AB130B269Q57401899-4840C632-75A6-4341-9256-9E868D4E3E7A
P2860
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
description
2015 nî lūn-bûn
@nan
2015 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2015 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
name
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@ast
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@en
type
label
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@ast
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@en
prefLabel
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@ast
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@en
P356
P1476
Do Practical Standard Coupled ...... Bonds to 3d Transition Metals?
@en
P2093
Mingsheng Tang
Wenjing Zhang
P304
P356
10.1021/ACS.JCTC.5B00081
P577
2015-05-01T00:00:00Z