Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Dirk Bakowies; O. Anatole von Lilienfeld

doi:10.1021/acs.jctc.1c00474

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Dirk Bakowies (Korresp. Autor*in), O. Anatole von Lilienfeld

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Originalsprache	Englisch
Seiten (von - bis)	4872-4890
Seitenumfang	19
Fachzeitschrift	Journal of Chemical Theory and Computation
Jahrgang	17
Ausgabenummer	8
DOIs	https://doi.org/10.1021/acs.jctc.1c00474
Publikationsstatus	Veröffentlicht - 10 Aug. 2021

ÖFOS 2012

104017 Physikalische Chemie
103018 Materialphysik

Zugriff auf Dokument

10.1021/acs.jctc.1c00474

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

TREX: Targeting Real chemical accuracy at the EXascale
von Lilienfeld-Toal, O. A. (Projektleiter*in)
1/10/20 → 30/09/23
Projekt: Forschungsförderung
QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy
von Lilienfeld-Toal, O. A. (Projektleiter*in)
1/10/20 → 31/03/22
Projekt: Forschungsförderung
BIG-MAP: Battery Interface Genome - Materials Acceleration Platform
von Lilienfeld-Toal, O. A. (Projektleiter*in)
1/09/20 → 31/08/23
Projekt: Forschungsförderung

Zitationsweisen

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title = "Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)",

keywords = "GENERALIZED GRADIENT APPROXIMATION, GAUSSIAN-BASIS SETS, MOLECULAR-ORBITAL METHODS, ZETA-VALENCE QUALITY, QUADRATIC CONFIGURATION-INTERACTION, ELECTRONIC-STRUCTURE CALCULATIONS, FREQUENCY SCALE FACTORS, CONSISTENT BASIS-SETS, AUXILIARY BASIS-SETS, VIBRATIONAL FREQUENCIES",

author = "Dirk Bakowies and \{von Lilienfeld\}, \{O. Anatole\}",

note = "Publisher Copyright: {\textcopyright} 2021 American Chemical Society.",

year = "2021",

month = aug,

day = "10",

doi = "10.1021/acs.jctc.1c00474",

language = "English",

volume = "17",

pages = "4872--4890",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "AMER CHEMICAL SOC",

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Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F). / Bakowies, Dirk (Korresp. Autor*in); von Lilienfeld, O. Anatole.
in: Journal of Chemical Theory and Computation, Band 17, Nr. 8, 10.08.2021, S. 4872-4890.

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

TY - JOUR

T1 - Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

AU - Bakowies, Dirk

AU - von Lilienfeld, O. Anatole

PY - 2021/8/10

Y1 - 2021/8/10

KW - GENERALIZED GRADIENT APPROXIMATION

KW - GAUSSIAN-BASIS SETS

KW - MOLECULAR-ORBITAL METHODS

KW - ZETA-VALENCE QUALITY

KW - QUADRATIC CONFIGURATION-INTERACTION

KW - ELECTRONIC-STRUCTURE CALCULATIONS

KW - FREQUENCY SCALE FACTORS

KW - CONSISTENT BASIS-SETS

KW - AUXILIARY BASIS-SETS

KW - VIBRATIONAL FREQUENCIES

UR - https://www.scopus.com/pages/publications/85111241772

U2 - 10.1021/acs.jctc.1c00474

DO - 10.1021/acs.jctc.1c00474

M3 - Article

SN - 1549-9618

VL - 17

SP - 4872

EP - 4890

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 8

ER -

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

Fingerprint

Projekte

TREX: Targeting Real chemical accuracy at the EXascale

QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy

BIG-MAP: Battery Interface Genome - Materials Acceleration Platform

Zitationsweisen