1. Barcelona Supercomputing Center

Browsing by Author Potluri, Abhay

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Showing results 1 to 20 of 62  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_IntDPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-6081.83327958; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS1Potluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRM062X6-311+G(D,P)-6082.00144486; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS1_Forward_IRCPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point Structure-6-311+G(D,P)-6082.02110574; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS1_Forward_IRC_IntBPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-6082.02117992; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS1_Reverse_IRCPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point Structure-6-311+G(D,P)-6082.00437380; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS1_Reverse_IRC_IntAPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-6082.00437439; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS2Potluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRM062X6-311+G(D,P)-6082.01653646; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS2_Forward_IRCPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point Structure-6-311+G(D,P)-6082.02120091; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS2_Forward_IRC_IntBPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-6082.02120098; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS2_Reverse_IRCPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point Structure-6-311+G(D,P)-6082.02441607; Eh
thumbnail.jpeg3-Oct-20253-Dihydrodiscorhabdin-C_TS2_Reverse_IRC_IntCPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-6082.02441620; Eh
thumbnail.jpeg3-Oct-2025AmmoniaPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-56.5458496154; Eh
thumbnail.jpeg3-Oct-2025AmmoniumPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311+G(D,P)-56.8815381508; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf1_IntA_NBOPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X6-311G(D,P)-3905.4320282; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf2_Alkyl_Shift_Constrained_TSPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRM062X6-311G(D,P)-3905.41134060; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf2_Alkyl_Shift_Step25_FreqPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X6-311+G(D,P)-3905.42453465; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf2_Cyclopropane_Constrained_TS1Potluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRM062X6-311G(D,P)-3905.41830367; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf2_Cyclopropane_TS1_FreqPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X6-311+G(D,P)-3905.43116620; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf2_Cyclopropane_TS2Potluri, AbhayGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRM062X6-311+G(D,P)-3905.42514828; Eh
thumbnail.jpeg3-Oct-2025Dicationic_Conf2_Cyclopropane_TS2_IRC_ForwardPotluri, AbhayGaussian; 16; ES64L-G16RevC.01Single point Structure-6-311+G(D,P)-3905.44228231; Eh
Showing results 1 to 20 of 62  next >