A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation.
about
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450.Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.Explicitly correlated composite thermochemistry of transition metal species.A density functional theory protocol for the calculation of redox potentials of copper complexes.Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond.
P2860
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
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name
A B3LYP-DBLOC empirical correc ...... against experimental and CCSD
@nl
A B3LYP-DBLOC empirical correc ...... CSD(T)-F12 heats of formation.
@en
type
label
A B3LYP-DBLOC empirical correc ...... against experimental and CCSD
@nl
A B3LYP-DBLOC empirical correc ...... CSD(T)-F12 heats of formation.
@en
prefLabel
A B3LYP-DBLOC empirical correc ...... against experimental and CCSD
@nl
A B3LYP-DBLOC empirical correc ...... CSD(T)-F12 heats of formation.
@en
P2860
P356
P1476
A B3LYP-DBLOC empirical correc ...... CSD(T)-F12 heats of formation.
@en
P2093
Richard A Friesner
Thomas F Hughes
P2860
P304
P356
10.1039/C2CP40220C
P407
P577
2012-04-18T00:00:00Z