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Showing results 193304 to 193323 of 193707 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Jun-2019N-methylacetanilide-cisArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-479.258201116; Eh
Login required24-Jun-2019N-methylacetanilide-transArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-439.965178533; Eh
Login required24-Jun-2019N-methylanilineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-326.680166980; Eh
Login required24-Jun-2019N-methylformanilide-cisArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-439.968611501; Eh
Login required24-Jun-2019N-methylformanilide-transArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-439.965178533; Eh
Login required10-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
Login required10-Sep-2019Nd(eta2-O2)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.67150151; Eh
Login required10-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
Login required10-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
Login required10-Sep-2019Nd(OH)(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.77862890; Eh
Login required10-Sep-2019NdO(NO3)3Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10722.02739265; 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
Login required3-May-2019Ni-17-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2456.28775467; Eh
Login required3-May-2019Ni-17-VACCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2305.35650182; Eh
Login required3-May-2019Ni-17-VAC-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2305.35690425; Eh
Login required10-Sep-2019NO2Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-204.33594163; Eh
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
Login required10-Sep-2019OH_radicalBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-75.50913536; Eh
thumbnail.jpeg24-Apr-2019P12_P109_charge0_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p); 6-31+g(d,p)-1871.67037175; Eh