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Showing results 192513 to 192532 of 193707 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required10-Sep-2019Ce(eta2-O2)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9728.06114221; Eh
Login required10-Sep-2019Ce(O)(OH)(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimization MinimumRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9728.70595124; Eh
Login required10-Sep-2019Ce(OH)(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9933.14520932; Eh
Login required10-Sep-2019CeO(NO3)3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9932.52724464; Eh
Login required10-Sep-2019CeO2(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimization MinimumRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-9728.07894039; Eh
Login required10-Sep-2019cis_NdO(OH)2(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.75203877; Eh
Login required10-Sep-2019Cis_NdO2(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.73071104; Eh
Login required10-Sep-2019cis_NdO2(NO3)2Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10517.72964142; Eh
Login required29-Mar-2018Cl-Fe_H-Fe_bottom_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1177.72013406; eV
Login required29-Mar-2018Cl-Fe_H-Fe_double_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1199.12215789; eV
Login required29-Mar-2018Cl-Fe_H-O_bottom_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1179.07679767; eV
Login required29-Mar-2018Cl-Fe_H-O_double_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1198.43466999; eV
Login required29-Mar-2018Cl-removed_H-Fe_bottom_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1174.79192040; eV
Login required29-Mar-2018Cl-removed_H-O_double_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1193.45226681; eV
Login required3-May-2019Co-16-OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1764.44909054; Eh
Login required3-May-2019Co-16-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.12275708; Eh
Login required3-May-2019Co-16-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.12275708; Eh
Login required3-May-2019Co-16-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1840.26157847; Eh
Login required3-May-2019Co-16-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1840.26157846; Eh
Login required3-May-2019Co-16-VACCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1689.31086223; Eh