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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdpph3_c_trans2Besora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) 6-31G(D) SDD GEN-3967.33100747; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdpph3_s_cis_fromDMFBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) 6-31G(D) SDD GEN-3967.33105612; Eh
thumbnail.jpeg3-Oct-2019THF_sp2_ts_pdpph3_s_cis_fromDMFbBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-31+G(D,P) 6-31G(D) SDD GEN-3967.33105411; Eh
thumbnail.jpeg3-Oct-2019thf_ts_pdpph32_sp2_s_nou_mediumBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) 6-31G(D) SDD-5003.64918176; Eh
thumbnail.jpeg3-Oct-2019thf_ts_pdpph32_sp2_s_nou_medium_bBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point Structure-6-31+G(D,P) 6-31G(D) SDD-5003.66528513; Eh
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_linearBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_singlet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_triplet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
Login required11-Oct-2019TiO2-a(101)Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1170.33647420; eV
Login required14-Oct-2019TiO2-r(110)Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1464.96921221; eV
Login required10-Jan-2020tmaGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO0.120547272725; Eh
Login required10-Jan-2020tmaGaray Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization Minimum-VSTO-6G ZDO0.159430389107; Eh
Login required10-Jan-2020tmaGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-214.165832179; Eh
Login required10-Jan-2020tmaGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO0.153558141287; Eh
Login required10-Jan-2020tmaGaray Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization Minimum-VSTO-6G ZDO0.126753098953; Eh
Login required10-Jan-2020tmaGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311+G(D,P)-214.203513564; Eh
Login required29-Oct-2019TMABrGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G(D,P)-2789.80988227; Eh
Login required10-Jan-2020tmabrGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-
Login required10-Jan-2020tmabrGaray Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization Minimum-VSTO-6G ZDO-