1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2025pyridate_CONF69_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1856.6738033; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF20_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1856.6656378; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF419_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1856.6686872; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF5_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1856.6661204; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF4_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1856.6661207; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF8_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1856.665955; Eh
thumbnail.jpeg18-Mar-2025bentazon_CONF1_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1121.76743813; Eh
thumbnail.jpeg18-Mar-2025bentazon_CONF1_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1121.74781378; Eh
thumbnail.jpeg18-Mar-2025bentazon_CONF2_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1121.74792412; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF244_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33223477; Eh
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