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Showing results 1 to 20 of 22  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jul-2025complex-1Zlatar, MatijaAMS; 2022.102; r103598FrequenciesBP86--432.873954; eV
thumbnail.jpeg24-Jul-2025complex-1-monomerZlatar, MatijaAMS; 2022.102; r103598FrequenciesBP86--216.118592; eV
thumbnail.jpeg24-Jul-2025complex-1-xray-bsZlatar, MatijaAMS; 2022.102; r103598Single point5. 1. 2TZP-615.692812; eV
thumbnail.jpeg24-Jul-2025complex-1-xray-hsZlatar, MatijaAMS; 2022.102; r103598Single point5. 1. 2TZP-615.692852; eV
thumbnail.jpeg24-Jul-2025complex-2Zlatar, MatijaAMS; 2022.102; r103598FrequenciesBP86--472.006300; eV
thumbnail.jpeg24-Jul-2025complex-2-bareZlatar, MatijaAMS; 2022.102; r103598FrequenciesBP86--408.125244; eV
thumbnail.jpeg24-Jul-2025complex-3Zlatar, MatijaAMS; 2022.102; r103598FrequenciesBP86--411.492100; eV
thumbnail.jpeg24-Jul-2025complex-4Zlatar, MatijaAMS; 2022.102; r103598FrequenciesBP86--440.668114; eV
thumbnail.jpeg28-Jun-2023FCYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-3500.41592507; Eh
thumbnail.jpeg28-Jun-2023HONOYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-205.701054423; Eh
thumbnail.jpeg28-Jun-2023IC_NYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-3629.71470483; Eh
thumbnail.jpeg28-Jun-2023IM1_NYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.74665573; Eh
thumbnail.jpeg28-Jun-2023IM2_N_dYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.72173844; Eh
thumbnail.jpeg28-Jun-2023IM2_N_qYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.72311075; Eh
thumbnail.jpeg28-Jun-2023PC_NYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.74240743; Eh
thumbnail.jpeg28-Jun-2023PC_OYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.74294437; Eh
thumbnail.jpeg28-Jun-2023RC_NYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.78927650; Eh
thumbnail.jpeg28-Jun-2023RC_OYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-4251.78291205; Eh
thumbnail.jpeg28-Jun-2023TS1_NYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPGEN-4251.73929273; Eh
thumbnail.jpeg28-Jun-2023TS2_NYohei, KametaniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPGEN-4251.71903502; Eh
Showing results 1 to 20 of 22  next >