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Showing results 256878 to 256897 of 297975 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Apr-2021/O2 HF_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--30.32653272; eV
thumbnail.jpeg9-Apr-2021/O2 HSE03_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--13.70844878; eV
thumbnail.jpeg9-Apr-2021/O2 MP2c_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--
thumbnail.jpeg9-Apr-2021/O2 RPAc_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--
thumbnail.jpeg9-Apr-2021/O2 rSOX_O2Schäfer, Tobiasvasp; 6.1.0; 28Jan20 (build Oct 11 2020 21:02:46) complexSingle pointDFT--
Login required17-Apr-2018O2_dissotiative_adsorption_clean_surfScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1207.22720065; eV
thumbnail.jpeg4-Apr-2023/O2_reoxidation CO_ads_on_extra_OTangpakonsab, Parinyavasp; 6.2.1; 16May21 (build Jun 29 2022 11:52:38) complexN/ADFT--345.52308290; eV
thumbnail.jpeg4-Apr-2023/O2_reoxidation H2_ads_on_extra_OTangpakonsab, Parinyavasp; 6.2.1; 16May21 (build Jun 29 2022 11:52:38) complexN/ADFT--337.34560127; eV
thumbnail.jpeg4-Apr-2023/O2_reoxidation O2_reoxidationTangpakonsab, Parinyavasp; 6.2.1; 16May21 (build Jun 29 2022 11:52:38) complexN/ADFT--326.72040616; eV
thumbnail.jpeg31-Aug-2022O_adsorbateShin, Seung-JaeQuantumEspresso; 6.3Single pointSLA PW PBX PBCPAW-157118.668755; eV
thumbnail.jpeg8-Jun-2020o_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-2110.64341919; Eh
thumbnail.jpeg8-Jun-2020o_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-2110.51834267; Eh
thumbnail.jpeg31-Aug-2022OCCO_adsorbateShin, Seung-JaeQuantumEspresso; 6.3Single pointSLA PW PBX PBCPAW-158187.009634; eV
thumbnail.jpeg31-Aug-2022OCCOH_adsorbateShin, Seung-JaeQuantumEspresso; 6.3Single pointSLA PW PBX PBCPAW-158205.094516; eV
thumbnail.jpeg22-Nov-2022OCH3_C2-C5_33_product_MN15_def2-SVPAhmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRMN15DEF2SVP-1720.01701381; Eh
thumbnail.jpeg22-Nov-2022OCH3_C2-C5_33_TS_MN15_def2-SVPAhmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRMN15DEF2SVP-1719.96222394; Eh
thumbnail.jpeg22-Nov-2022OCH3_C2-C5_35_INT_MN15_def2-SVPAhmed, YusefGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN15DEF2SVP-1720.02202077; Eh
thumbnail.jpeg22-Nov-2022OCH3_C2-C5_35_product_MN15_def2-SVPAhmed, YusefGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN15DEF2SVP-1720.03006867; Eh
thumbnail.jpeg22-Nov-2022OCH3_C2-C5_35_reactant_MN15_def2-SVPAhmed, YusefGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMN15DEF2SVP-1720.01645648; Eh
thumbnail.jpeg22-Nov-2022OCH3_C2-C5_35_TS1_MN15_def2-SVPAhmed, YusefGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRMN15DEF2SVP-1719.97803730; Eh
Showing results 256878 to 256897 of 297975 < previous   next >