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Showing results 316716 to 316735 of 318554 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jul-2023VKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUPBE1PBEDEF2SVP-1181.84186710; Eh
thumbnail.jpeg2-Jul-2018/Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Jan 06 2015 13:04:21) complexGeometry optimizationPBE+U--98.22908164; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--194.33978439; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOOH Vacancy_diffusion_in_NiOOHElbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--232.27688712; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH2NH CH2NHBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--180.56826127; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH2NH freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--180.56826345; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH2NH2 CH2NH2Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--184.45550752; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH2NH2 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--184.45547574; eV
thumbnail.jpeg10-Nov-2023/Vacuum_Phase/CH3 CH3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--171.58175657; eV
thumbnail.jpeg10-Nov-2023/Vacuum_Phase/CH3 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--171.58173481; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH3+NH3 CH3_NH3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--192.46901364; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH3+NH3 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--192.46898548; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH3NH2 CH3NH2Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--189.28622983; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH3NH2 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--189.28623243; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH3NH3 CH3NH3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--192.76400347; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH3NH3 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--192.76397670; eV
thumbnail.jpeg10-Nov-2023/Vacuum_Phase/CH4 CH4Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--177.06711790; eV
thumbnail.jpeg10-Nov-2023/Vacuum_Phase/CH4 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--177.06711965; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH4+NH3 CH4+NH3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--197.95705568; eV
thumbnail.jpeg19-Jun-2023/Vacuum_Phase/CH4+NH3 freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--197.95705836; eV
Showing results 316716 to 316735 of 318554 < previous   next >