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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required29-Jan-2024Hf_Int5_2OGaray Ruiz, DiegoADF; Single pointPBETZ2P-
Login required29-Jan-2024Hf_TS1Garay Ruiz, DiegoADF; Transition statePBETZ2P-
Login required29-Jan-2024Hf_TS3Garay Ruiz, DiegoADF; Transition statePBETZ2P-
Login required29-Jan-2024Hf_TS3_2OGaray Ruiz, DiegoADF; Transition statePBETZ2P-
Login required29-Jan-2024Hf_TS3_2SGaray Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg1-Oct-2021hfibJover Modrego, JesúsGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-752.982490658; Eh
thumbnail.jpeg1-Oct-2021hfib_9BBN_amJover Modrego, JesúsGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-1091.91339643; Eh
thumbnail.jpeg1-Oct-2021hfib_9BBN_mJover Modrego, JesúsGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-1091.90959245; Eh
thumbnail.jpeg1-Oct-2021hfibCOO_Cs_amJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-962.523348290; Eh
thumbnail.jpeg1-Oct-2021hfibCOO_Cs_mJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-962.517368061; Eh
Login required1-Sep-2023HFIPXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-789.8693212; Eh
Login required1-Sep-2023HFIPanionXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-789.3752272; Eh
Login required1-Sep-2023HFIPanion1Xie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-789.3500988; Eh
Login required1-Sep-2023HFIPradicalXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureUM06DEF2TZVP-789.2078654; Eh
thumbnail.jpeg16-May-2018HH_a6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1990.10754961; eV
thumbnail.jpeg16-May-2018HH_a6_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointPBE--1988.82803069; eV
thumbnail.jpeg16-May-2018HH_b1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--2001.85422613; eV
thumbnail.jpeg16-May-2018HH_b1_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointPBE--2001.40123003; eV
thumbnail.jpeg22-Feb-2021hh_frq_nch1Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--644.61741316; eV
thumbnail.jpeg22-Feb-2021hh_frq_nch1oChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--652.94393025; eV