Vibrationally high-resolved electronic spectra of MCl 2 (M = C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl 2 −

Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

doi:10.1016/j.saa.2016.05.020

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Results and Discussion 31 Exotic Set 311 Reference Values1

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Cited by 4 publications

(2 citation statements)

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“…These values are sightly larger than our vertical estimates. For the vertical singlet excitation, there is also a recent 4.06 eV CCSD//CAM-B3LYP estimate, 116 which slightly overshoots ours, consistent with the expected error sign of CCSD. 20,70,117 Silylidene.…”

Section: Results and Discussion 31 Exotic Set 311 Reference Valuessupporting

confidence: 75%

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Loos

Lipparini

Boggio‐Pasqua

et al. 2020

J. Chem. Theory Comput.

184

270

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Section: Results and Discussion 31 Exotic Set 311 Reference Valuessupporting

confidence: 75%

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Loos

Lipparini

Boggio‐Pasqua

et al. 2020

J. Chem. Theory Comput.

184

270

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show abstract

Section: Resultssupporting

confidence: 75%

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Loos

Scemama

Boggio‐Pasqua

et al. 2020

J. Chem. Theory Comput.

182

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Aiming at completing the sets of FCI-quality transition energies that we recently developed (J. Chem. Theory Comput. 2018, 14, 4360–4379, ibid. 2019, 15, 1939–1956, and ibid. 2020, 16, 1711–1741), we provide, in the present contribution, ultra-accurate vertical excitation energies for a series of “exotic” closed-shell molecules containing F, Cl, P, and Si atoms and small radicals, such as CON and its variants, that were not considered to date in such investigations. This represents a total of 81 high-quality transitions obtained with a series of diffuse-containing basis sets of various sizes. For the exotic compounds, these transitions are used to perform benchmarks with a vast array of lower level models, i.e., CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made with literature data. For the open-shell compounds, we compared the performance of both the unrestricted and the restricted open-shell CCSD and CC3 formalisms.

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Successive performance enhancement on a Ge-Ti codoped α-Fe2O3 with AlOOH modification photoanode for photoelectrochemical water splitting

Li,

Xiao,

Zhang

et al. 2023

Chemical Engineering Journal

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Vibrationally high-resolved electronic spectra of MCl 2 (M = C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl 2 −

Cited by 4 publications

References 54 publications

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Successive performance enhancement on a Ge-Ti codoped α-Fe2O3 with AlOOH modification photoanode for photoelectrochemical water splitting

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