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Showing results 196699 to 196718 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Oct-2020R-1-prime-serineJamieson, CooperGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D)-1595.09346800; Eh
Login required9-Jan-2021R1Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R1-bKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R1-gasKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R10Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R11Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R2Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R7Kojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R9Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R9-bKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021R9-gasKojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg8-Jun-2020r_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1948.21814509; Eh
thumbnail.jpeg8-Jun-2020r_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1948.18868483; Eh
thumbnail.jpeg7-Oct-2019RbF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--85.31615197; eV
thumbnail.jpeg7-Oct-2019RbF(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--205.10876665; eV
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A1_to_94_IntHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.5694443; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A1_to_94_TSHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP; RCCSD6-311++G(D,P)-466.4848231; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A2_to_A4_TSHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP; RCCSD6-311++G(D,P)-466.526693; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A4_to_94_IntHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.5825544; Eh
thumbnail.jpeg14-Jun-2021/Reaction_Intermediates_Transition_States A4_to_94_TSHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP; RCCSD6-311++G(D,P)-466.527375; Eh