http://id.e-science.pl/records/11297
file info: FileInfo
  name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.inp
  uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-4.inp
  name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-4.inp
file info: FileInfo
  name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-5.inp
  uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-5.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-5.log
  name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-5.log
file info: FileInfo
  name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-1.log
  uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-1.log
collection: http://id.e-science.pl/vocab/collection/1
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.inp
  name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.inp
file info: FileInfo
  name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-1.log
  uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-1.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-1.log
  name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-1.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-5.inp
  name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-5.inp
keyword info: KeywordInfo
  uri: http://id.e-science.pl/vocab/kv/c53201
  name: metoda sprzężonych klasterów
file info: FileInfo
  uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.log
  name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-2.inp
  name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-2.inp
file info: FileInfo
  name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian.log
  uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian.log
scientific discipline: dziedzina nauk chemicznych (2011)
file info: FileInfo
  name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-4.inp
  uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-4.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-5.inp
  name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-5.inp
license info: LicenseInfo
  name: CC BY-SA 4.0
  uri: https://creativecommons.org/licenses/by-sa/4.0/legalcode.pl
file info: FileInfo
  name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-4.inp
  uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-4.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-3.log
  name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-3.log
description: W udostępnianym zasobie znajdują się informacje na temat sposobów obliczania całkowitej energii oddziaływania w pakiecie Gaussian. Krótki skrypt wprowadzający pojęcie energii oddziaływania, oraz opisujący strukturę plików wsadowych i wynikowych, zilustrowany został licznymi przykładami obliczeń. Są to obliczenia energii oddziaływania kompleksów molekularnych związanych międzycząsteczkowym wiązaniem wodorowym.
file info: FileInfo
  uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-3.inp
  name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-3.inp
file info: FileInfo
  name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-3.inp
  uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-3.inp
file info: FileInfo
  name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-2.log
  uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-2.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-4.log
  name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-4.log
file info: FileInfo
  name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.log
  uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.log
file info: FileInfo
  name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-4.inp
  uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-4.inp
file info: FileInfo
  name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-2.log
  uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-2.log
file info: FileInfo
  name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian.inp
  uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian.inp
keyword info: KeywordInfo
  uri: http://id.e-science.pl/vocab/kv/c52088
  name: metoda B3LYP
file info: FileInfo
  uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-5.log
  name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-5.log
related link: RelatedLinkInfo
  uri: http://gaussian.com/DFT/
  name: Krótka informacja na temat stosowania metod DFT w pakiecie Gaussian
file info: FileInfo
  uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-2.log
  name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-2.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-3.log
  name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-3.log
file info: FileInfo
  name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-3.inp
  uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-3.inp
file info: FileInfo
  name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-2.inp
  uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-2.inp
creation year: 2018
file info: FileInfo
  name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-5.inp
  uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-5.inp
file info: FileInfo
  name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-3.inp
  uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-3.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-4.inp
  name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-4.inp
file info: FileInfo
  name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-1.inp
  uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-1.inp
file info: FileInfo
  name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian.inp
  uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian.inp
file info: FileInfo
  name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-5.log
  uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-5.log
file info: FileInfo
  name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-1.inp
  uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-1.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-5.log
  name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-5.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.log
  name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.log
keyword info: KeywordInfo
  name: CCSD(T)
  uri: http://id.e-science.pl/vocab/kv/c11592
file info: FileInfo
  uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.inp
  name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.inp
type: Database
title: Obliczanie energii oddziaływania przy użyciu pakietu Gaussian
file info: FileInfo
  uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-2.log
  name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-2.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-2.log
  name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-2.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-1.log
  name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-1.log
file info: FileInfo
  name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-1.inp
  uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-1.inp
file info: FileInfo
  name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-3.log
  uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-3.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian.log
  name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian.log
file info: FileInfo
  name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-2.log
  uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-2.log
keyword info: KeywordInfo
  uri: http://plwordnet.pwr.wroc.pl/wordnet/synset/405214
  name: energia oddziaływania
file info: FileInfo
  name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-1.inp
  uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-1.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-3.inp
  name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-3.inp
file info: FileInfo
  name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-3.log
  uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-3.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-1.inp
  name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-1.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.inp
  name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-3.log
  name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-3.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-1.log
  name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-1.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-1.inp
  name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-1.inp
file info: FileInfo
  uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-3.log
  name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-3.log
file info: FileInfo
  uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-4.log
  name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-4.log
file info: FileInfo
  name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-4.inp
  uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-4.inp
comment: Zasób zawiera pliki związane z zadaniami dotyczącymi obliczeń energii oddziaływania w pakiecie Gaussian.\nZe względu na warunki licencji programu Gaussian baza danych zawiera jedynie w przypadku dimeru HCN (HCN_dimer-interaction_energy-MP2-6-311++G_d,p-Gaussian*.log) pełne, przykładowe pliki wynikowe. Dodatkowo zostały usunięte z nich wszelkie informacje dotyczące czasu obliczeń oraz wykorzystanych zasobów. We wszystkich pozostałych przypadkach pliki wynikowe zawierają jedynie wartości energii oddziaływania, lub całkowitych energii elektronowych niezbędnych do jej uzyskania. Opis bazy danych znajduje si w pliku Gausian_PL.docx.
harmful content: false
collection: http://id.e-science.pl/vocab/collection/9
acceptance date: 2018-05-16
destination group: naukowcy
language: Polski
place of creation: Wrocław
destination group: uczniowie
number of records: 290
destination group: studenci
software: Gaussian

FileInfo
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-2.log
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-2.log

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c10335
name: błąd superpozycji bazy

FileInfo
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-5.inp
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.inp
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.inp

FileInfo
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-3.log
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-1.log
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian.log
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-2.log
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-2.log

FileInfo
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-5.inp
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-2.inp
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-2.inp

FileInfo
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-2.inp
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-2.inp

FileInfo
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-4.log
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-4.log

FileInfo
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-3.log
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-5.log
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-5.log

AuthorInfo
position: 1
affiliation: http://id.e-science.pl/vocab/unit/1
author: http://id.e-science.pl/vocab/person/814

FileInfo
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-1.log
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-5.inp
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-5.inp

FileInfo
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-5.log
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-1.log
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.inp
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.inp

FileInfo
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-4.log
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-4.log

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-5.log
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-5.log

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-5.log
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-1.inp
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-1.inp

RelatedLinkInfo
name: Krótka informacja na temat stosowania metody CID w pakiecie Gaussian
uri: http://gaussian.com/cid/

FileInfo
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.log
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-2.inp
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian.inp
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-4.inp
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-4.inp

FileInfo
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-2.log
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-2.log

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/4146
name: energia układu

FileInfo
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-5.log
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-3.inp
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-1.inp
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-1.inp

FileInfo
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-5.inp
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-4.inp
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-4.inp

FileInfo
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-4.inp
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-4.inp

FileInfo
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-5.log
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-5.log

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-5.inp
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-5.inp

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/4064
name: multipletowość

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-4.log
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-5.log
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian.log
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian.log

FileInfo
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-4.log
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-4.log

RelatedLinkInfo
name: Pełna informacja na temat sposobu używania słowa kluczowego COUNTERPOISE w pakiecie Gaussian
uri: http://gaussian.com/counterpoise/

FileInfo
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-3.inp
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian.log
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian.log

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian.log
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian.log

FileInfo
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-2.inp
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-2.inp

FileInfo
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian.log
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-2.inp
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-2.inp

FileInfo
name: Gaussian_PL.docx
uri: https://data.e-science.pl/11297/Gaussian_PL.docx

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-2.inp
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-4.inp
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-4.inp
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-5.log
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-5.log

FileInfo
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-4.inp
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian.inp
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian.inp

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-1.log
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-3.log
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-3.log

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian.inp
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian.inp

FileInfo
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-3.log
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-3.log

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-5.log
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-5.log

FileInfo
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-3.inp
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.log
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-4.log
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-3.log
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-3.log

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-1.log
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-1.inp
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-1.inp

FileInfo
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian.inp
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-4.inp
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-4.inp

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c52714
name: metoda MP2

FileInfo
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-1.inp
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-1.inp

FileInfo
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian.inp
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-3.log
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-5.inp
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-5.log
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-5.log
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-5.log

FileInfo
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-1.inp
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-1.inp

FileInfo
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-4.log
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-2.log
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-2.log

FileInfo
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.inp
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.inp

FileInfo
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-2.log
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-2.log

FileInfo
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-2.inp
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-2.inp

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-3.inp
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-3.inp
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian.inp
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian.inp

FileInfo
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian.inp
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian.inp

FileInfo
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-2.log
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-2.log

FileInfo
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-4.log
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-5.inp
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-5.inp

FileInfo
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-1.inp
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-1.inp

KeywordInfo
name: metoda supermolekularna
uri: http://id.e-science.pl/vocab/kv/4175

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c8412
name: baza funkcyjna

FileInfo
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-4.log
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian.inp
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian.inp

KeywordInfo
name: MP2
uri: http://id.e-science.pl/vocab/kv/c59975

FileInfo
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-2.log
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-2.log

FileInfo
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian.inp
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian.inp

FileInfo
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-5.log
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian.log
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.log
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-3.inp
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-4.log
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-4.log

FileInfo
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-4.log
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-4.log

FileInfo
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-1.log
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-2.inp
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-2.inp

FileInfo
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-3.log
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-5.inp
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian.inp
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian.inp

FileInfo
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-1.log
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-5.inp
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/abstr_graf.docx
name: abstr_graf.docx

FileInfo
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-2.log
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-2.log

FileInfo
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian.log
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian.log

FileInfo
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-3.inp
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-3.inp

RelatedLinkInfo
name: Opcje dotyczące sterowaniem formy pliku wynikowego pakietu Gaussian
uri: http://gaussian.com/route/

FileInfo
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-5.log
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-5.log

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-3.inp
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-2.log
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-2.log

FileInfo
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-2.inp
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-1.log
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-1.log

FileInfo
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-3.log
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-1.inp
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-1.inp

RelatedLinkInfo
name: Lista słów kluczowych pakietu Gaussian wraz z ich opisem
uri: http://gaussian.com/keywords/

FileInfo
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-1.inp
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-1.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-5.inp
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-4.inp
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-4.log
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-4.inp
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.log
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-3.inp
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-3.inp

FileInfo
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian.log
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian.log
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-1.log
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-1.log

KeywordInfo
name: BSSE
uri: http://id.e-science.pl/vocab/kv/c10812

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-5.inp
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-5.inp

FileInfo
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-5.log
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian.log
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-4.inp
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-2.log
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-2.log

FileInfo
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-4.inp
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-4.inp

FileInfo
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian.inp
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian.inp

FileInfo
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-2.inp
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-4.log
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-4.log

FileInfo
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian.inp
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian.inp

FileInfo
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian.log
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian.log

FileInfo
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-4.log
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-4.log

RelatedLinkInfo
uri: http://gaussian.com/CC/
name: Krótka informacja na temat stosowania metod CC w pakiecie Gaussian

FileInfo
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-2.inp
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian-2.inp

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian.log
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian.log

FileInfo
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.log
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.log

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c28847
name: Gaussian

FileInfo
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-1.inp
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-1.inp

FileInfo
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-4.log
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-4.log

FileInfo
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-5.log
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-5.log

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-2.log
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-2.log

FileInfo
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-2.log
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-2.log

FileInfo
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.inp
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-3.inp

FileInfo
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-5.inp
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-5.inp

FileInfo
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian.log
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian.log

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-3.log
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-1.log
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-5.inp
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-5.inp

FileInfo
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-2.inp
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-2.inp

KeywordInfo
name: obliczenia Hartree-Focka
uri: http://id.e-science.pl/vocab/kv/c65344

FileInfo
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-1.log
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-1.log

RelatedLinkInfo
uri: http://gaussian.com/basissets/
name: Informacja na temat baz funkcyjnych dostępnych w pakiecie Gaussian

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian.inp
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-4.log
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-4.log

FileInfo
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-4.inp
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-5.log
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-5.log

FileInfo
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-3.log
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-3.log

RelatedLinkInfo
name: Krótka informacja na temat stosowania metody HF w pakiecie Gaussian
uri: http://gaussian.com/hf/

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-1.inp
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-1.inp

FileInfo
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-3.inp
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-4.inp
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-2.inp
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-2.inp

FileInfo
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-3.inp
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-3.inp

FileInfo
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian.log
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian.log
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian.inp
name: C2H4---C2H2_interaction_energy-B97D3-6-311G_3df_3pd-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian.inp
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-3.inp
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-3.inp

FileInfo
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian.inp
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian.inp
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian.inp

FileInfo
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-5.log
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-5.inp
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian.inp
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian.inp

FileInfo
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-2.log
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-2.log

FileInfo
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-3.inp
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-3.inp

FileInfo
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-1.log
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian.log
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian.log

FileInfo
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-3.inp
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-5.inp
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-5.inp

FileInfo
name: C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-3.log
uri: https://data.e-science.pl/11297/C2H4---HF-interaction_energy-CCSDT-aug-cc-pVDZ-Gaussian-3.log

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c84883
name: program gaussian

FileInfo
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-3.log
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-3.log

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/4056
name: procedura równoważenia bazowego

FileInfo
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-3.inp
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-1.log
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-1.log

FileInfo
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-2.log
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-2.log

FileInfo
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian.inp
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian.inp

FileInfo
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-5.inp
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.log
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-4.log

FileInfo
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-2.inp
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-2.inp

Person
name: Paweł Lipkowski

KeywordInfo
name: DFT obliczenia
uri: http://id.e-science.pl/vocab/kv/c17055

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-2.inp
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-2.inp

FileInfo
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian-4.inp
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian-4.inp

FileInfo
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-2.log
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-2.log

Organization
name: Politechnika Wrocławska

FileInfo
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-1.log
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.inp
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.inp

FileInfo
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-1.log
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-4.inp
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-4.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-3.log
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-3.log
name: C2H2---CH4-interaction_energy-wB97XD-6-311G_3df3pd-Gaussian-3.log

FileInfo
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-4.log
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-4.log

FileInfo
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian.log
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-1.inp
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-1.inp

FileInfo
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian.log
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian.log

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c24159
name: energia oddziaływania międzycząsteczkowego

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian.inp
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian.inp

FileInfo
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-2.log
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian-2.log

FileInfo
name: C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-2.inp
uri: https://data.e-science.pl/11297/C5H5minus---HCCH-interaction_energy-HF-6-311G_3df3pd-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-4.inp
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-4.inp

FileInfo
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-1.log
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-1.log

FileInfo
name: T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-2.inp
uri: https://data.e-science.pl/11297/T-shaped_acetylene_dimer-interaction_energy-CCSDT-aug-cc-pVTZ-Gaussian-2.inp

FileInfo
name: H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-1.inp
uri: https://data.e-science.pl/11297/H2O---OHminus-interaction_energy-HF-3-21G-Gaussian-1.inp

FileInfo
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-1.inp
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-1.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.log
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-5.log

FileInfo
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-5.log
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-5.log

KeywordInfo
name: DFT
uri: http://id.e-science.pl/vocab/kv/c17053

FileInfo
name: FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-1.log
uri: https://data.e-science.pl/11297/FHFminus_-interaction_energy-M062X-6-311G_2df2pd-Gaussian-1.log

RelatedLinkInfo
name: Strona domowa pakietu Gaussian
uri: http://gaussian.com

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-4.log
name: C6H6---CH4-interaction_energy-CCSD-6-311G-dp-Gaussian-4.log

FileInfo
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.inp
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.inp

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-5.inp
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-5.inp

KeywordInfo
uri: http://id.e-science.pl/vocab/kv/c65321
name: obliczenia CCSD

FileInfo
uri: https://data.e-science.pl/11297/HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-3.inp
name: HCSNH2_dimer-interaction_energy-MP3-6-311G-dp-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.inp
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.inp

FileInfo
uri: https://data.e-science.pl/11297/benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-3.log
name: benzoic_acid_dimer-interaction_energy-B3LYP-6-31G-Gaussian-3.log

RelatedLinkInfo
uri: http://gaussian.com/mp/
name: Krótka informacja na temat stosowania metod MP w pakiecie Gaussian

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-1.inp
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-1.inp

FileInfo
name: acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-4.log
uri: https://data.e-science.pl/11297/acetic_acid_dimer-interaction_energy-HF-6-311G_dp-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-3.inp
name: HCN---H3Oplus-interaction_energy-SVWN-6-311G-2df2pd-Gaussian-3.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-2.inp
name: H2O---H3Oplus-interaction_energy-PBEh1PBE-aug-cc-pVTZ-Gausian-2.inp

FileInfo
name: C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-4.log
uri: https://data.e-science.pl/11297/C6H6---HF-interaction_energy-B97D-6-311_3df3pd-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/H2CO---HF-interaction_energy-HF-3-21G-Gaussian.log
name: H2CO---HF-interaction_energy-HF-3-21G-Gaussian.log

FileInfo
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.log
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-1.log

FileInfo
uri: https://data.e-science.pl/11297/C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-4.log
name: C2H2---CHCl3-interaction_energy-CAM-B3LYP-6-311G_2df2pd-Gaussian-4.log

FileInfo
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-1.inp
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-1.inp

FileInfo
uri: https://data.e-science.pl/11297/HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-5.inp
name: HCN_dimer-interaction_energy-MP2-6-311G_dp-Gaussian-5.inp

FileInfo
uri: https://data.e-science.pl/11297/H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.inp
name: H2O---H2O-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-2.inp
name: NH3---NH4-interaction_energy-MP2-aug-cc-pVTZ-Gaussian-2.inp

FileInfo
uri: https://data.e-science.pl/11297/C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian.log
name: C6H6---C2H2-interaction_energy-MP2-6-311G-3df3pd-Gaussian.log

FileInfo
name: formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-1.inp
uri: https://data.e-science.pl/11297/formic_acid_dimer-interaction_energy-CCSDT-6-311Gdp-Gaussian-1.inp

FileInfo
name: C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.log
uri: https://data.e-science.pl/11297/C2H2---HF-interaction_energy-CCSDT-aug-cc-pVQZ-Gaussian.log

FileInfo
name: C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-3.log
uri: https://data.e-science.pl/11297/C5H5minus---HF-interaction_energy-B3LYP-6-311G_3df3pd-Gaussian-3.log

FileInfo
uri: https://data.e-science.pl/11297/C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-2.inp
name: C6H6---CHCl3-interaction_energy-MP4-6-311G-dp-Gaussian-2.inp