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Showing results 193845 to 193864 of 194464 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jun-2019N-methylacetanilide-cisArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-479.258201116; Eh
thumbnail.jpeg24-Jun-2019N-methylacetanilide-transArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-439.965178533; Eh
thumbnail.jpeg24-Jun-2019N-methylanilineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-326.680166980; Eh
thumbnail.jpeg24-Jun-2019N-methylformanilide-cisArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-439.968611501; Eh
thumbnail.jpeg24-Jun-2019N-methylformanilide-transArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-439.965178533; Eh
thumbnail.jpeg8-Jun-2020n_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1750.29360865; Eh
thumbnail.jpeg8-Jun-2020n_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1750.17392940; Eh
thumbnail.jpeg7-Oct-2019Na2O(100)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--102.46506733; eV
thumbnail.jpeg7-Oct-2019NaCl(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 15:02:45) complexGeometry optimizationDFT--77.17596360; eV
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
thumbnail.jpeg10-Sep-2019NdO(NO3)3Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.02739265; Eh
thumbnail.jpeg28-Apr-2020NH2-BH2Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-82.0200691210; Eh
thumbnail.jpeg28-Apr-2020NH3-BH3Garcia Melchor, MaxGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31+G(D) 6-31G(D,P) 6-31G(D) GEN-83.1961458290; Eh
Login required3-May-2019Ni-17-OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2380.46638281; Eh
Login required3-May-2019Ni-17-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2381.13968413; Eh