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Showing results 244147 to 244166 of 319185 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF6_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.99971960; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF6_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.372492; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF7_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.98737053; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF7_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3571605; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF7_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1432.00647737; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF7_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3794863; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF7_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.99838370; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF8_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.98642986; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF8_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3553613; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF8_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1432.00846316; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF8_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3774157; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF8_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.99971093; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF8_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3706475; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF9_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.98641497; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF9_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3553605; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF9_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1432.00816335; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF9_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3773753; Eh
thumbnail.jpeg9-Sep-2022fluxapyroxad_CONF9_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1431.99956002; Eh
thumbnail.jpeg16-Nov-2022fluxapyroxad_CONF9_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1432.3706481; Eh
thumbnail.jpeg6-Mar-2023folpet_CONF1_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2329.6758718; Eh
Showing results 244147 to 244166 of 319185 < previous   next >