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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Nov-2022/Activation_of_Catalyst 1aLuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-5620.9351505; Eh
Login required22-Nov-2022/Activation_of_Catalyst 1a(-)Luthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-5621.0277082; Eh
Login required22-Nov-2022/Activation_of_Catalyst 2aLuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-3046.7885962; Eh
Login required22-Nov-2022/Activation_of_Catalyst 2a(+)Luthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-3046.6631644; Eh
Login required22-Nov-2022/Activation_of_Catalyst 2a(+)-MeCNLuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-3179.5108777; Eh
Login required22-Nov-2022/Activation_of_Catalyst 2a(-)Luthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-3046.8938079; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a(-)_open_b3lyp_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP DEF2TZVP/GEN-2953.8792277; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a(-)_open_b3lyp_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-2953.8792277; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a(-)_open_tpss_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSSTPSSDEF2SVP DEF2TZVP/GEN-2955.213936; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a(-)_open_tpss_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureUTPSSTPSSDEF2TZVP-2954.2403492; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a(-)_open_tpssh_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-2953.987258; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a(-)_open_tpssh_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureUTPSShDEF2TZVP-2953.987258; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a_open_b3lyp_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2SVP DEF2TZVP/GEN-2953.7872478; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a_open_b3lyp_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYPDEF2TZVP-2953.7872478; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a_open_tpss_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRTPSSTPSSDEF2SVP DEF2TZVP/GEN-2955.1206802; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a_open_tpss_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureRTPSSTPSSDEF2TZVP-2954.1462372; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a_open_tpssh_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUTPSShDEF2SVP DEF2TZVP/GEN-2953.8948011; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System 4a_open_tpssh_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureUTPSShDEF2TZVP-2953.8945899; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System Fc(+)_b3lyp_ILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP DEF2TZVP/GEN-1650.8620472; Eh
Login required22-Nov-2022/Benchmarking_for_Open_System Fc(+)_b3lyp_IILuthra, MahikaGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYPDEF2TZVP-2953.7872478; Eh