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Showing results 196347 to 196366 of 197775 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021NaFe-Tol-PMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2574.69269310; Eh
thumbnail.jpeg19-Mar-2021NaFe-Tol-P2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-4877.92034498; Eh
thumbnail.jpeg19-Mar-2021NaFe-Tol-TSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1782.65185026; Eh
thumbnail.jpeg19-Mar-2021NaFe-TolueneMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3177.09337625; Eh
thumbnail.jpeg19-Mar-2021NaFe-Toluene_TS1Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3905.28065811; Eh
thumbnail.jpeg19-Mar-2021NaFe-Toluene_TS2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3905.25721060; Eh
thumbnail.jpeg19-Mar-2021NaFe-Toluene_TS3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3905.26912298; Eh
thumbnail.jpeg19-Mar-2021NaFe-Toluene_TS4Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3905.27075864; Eh
thumbnail.jpeg19-Mar-2021NaFe-Toluene_TS5Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3905.26608850; Eh
thumbnail.jpeg19-Mar-2021NaFe-Toluene_TS6Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3905.25795690; Eh
thumbnail.jpeg19-Mar-2021NaFe-tTMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2712.29739579; Eh
thumbnail.jpeg7-May-2021/NBO pOEt_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
thumbnail.jpeg7-May-2021/NBO pOiPr_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
thumbnail.jpeg7-May-2021/NBO pOtBu_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
thumbnail.jpeg7-Oct-2019NbO2(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--243.84591762; eV
thumbnail.jpeg10-Sep-2019Nd(eta2-O2)(H2O)(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.84297704; Eh
thumbnail.jpeg10-Sep-2019Nd(eta2-O2)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.67150151; Eh
thumbnail.jpeg10-Sep-2019Nd(eta2-O2)(NO3)2_Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.64577094; Eh
thumbnail.jpeg10-Sep-2019Nd(eta2-O2H)(OH)(NO3)2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimization MinimumRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.89783682; Eh
thumbnail.jpeg10-Sep-2019Nd(OH)(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.77862890; Eh