Browsing by Author Pulgar Rubio, Antonio

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Oct-202224-D_CONF1_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.61551314; Eh
thumbnail.jpeg8-Oct-202224-D_CONF1_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8022905; Eh
thumbnail.jpeg8-Oct-202224-D_CONF1_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.63430633; Eh
thumbnail.jpeg8-Oct-202224-D_CONF1_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8212074; Eh
thumbnail.jpeg8-Oct-202224-D_CONF1_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8173268; Eh
thumbnail.jpeg8-Oct-202224-D_CONF1_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.62933957; Eh
thumbnail.jpeg8-Oct-202224-D_CONF2_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.61557330; Eh
thumbnail.jpeg8-Oct-202224-D_CONF2_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8024742; Eh
thumbnail.jpeg8-Oct-202224-D_CONF2_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.821982; Eh
thumbnail.jpeg8-Oct-202224-D_CONF2_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.63533171; Eh
thumbnail.jpeg8-Oct-202224-D_CONF2_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8184948; Eh
thumbnail.jpeg8-Oct-202224-D_CONF2_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.63080125; Eh
thumbnail.jpeg8-Oct-202224-D_CONF5_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.61448951; Eh
thumbnail.jpeg8-Oct-202224-D_CONF5_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8003841; Eh
thumbnail.jpeg8-Oct-202224-D_CONF5_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8199822; Eh
thumbnail.jpeg8-Oct-202224-D_CONF5_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.63363317; Eh
thumbnail.jpeg8-Oct-202224-D_CONF5_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8162821; Eh
thumbnail.jpeg8-Oct-202224-D_CONF5_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.62902104; Eh
thumbnail.jpeg8-Oct-202224-D_CONF6_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1454.61453733; Eh
thumbnail.jpeg8-Oct-202224-D_CONF6_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1454.8004155; Eh