Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.

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http://www.wikidata.org/entity/Q46800896
Progress and challenges in the calculation of electronic excited states.Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.The IPEA dilemma in CASPT2.What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N(6) architectures?Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+.Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.Accurate ab initio density fitting for multiconfigurational self-consistent field methods.In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study.Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.Molecular and Interfacial Calculations of Iron(II) Light Harvesters.Towards quantifying the role of exact exchange in predictions of transition metal complex properties.Application of Density Functional and Density Functional Based Ligand Field Theory to Spin StatesMolecular Modeling Study toward Development of HS-Free Removal of Iron Sulfide Scale from Oil and Gas WellsDensity functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFTTowards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes
P2860

Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.

Item
http://www.wikidata.org/entity/Q46800896
description
2008 nî lūn-bûn
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2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
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2008年學術文章
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name
Relative energy of the high-
@nl
Relative energy of the high-(5 ...... sus density functional theory.
@en
type
label
Relative energy of the high-
@nl
Relative energy of the high-(5 ...... sus density functional theory.
@en
prefLabel
Relative energy of the high-
@nl
Relative energy of the high-(5 ...... sus density functional theory.
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Relative energy of the high-(5 ...... sus density functional theory.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698