1. Barcelona Supercomputing Center

Browsing by Subject Energy Transfer Catalysis

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Showing results 1 to 20 of 116  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-20251a_MD_InitializationHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311++G(D,P)-654.131256754; Eh
thumbnail.jpeg29-Sep-20251a_S0_optHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-654.21066877404519; Eh
thumbnail.jpeg29-Sep-20251a_S0_spHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.26996758399434; Eh
thumbnail.jpeg29-Sep-20251a_T1_conf1Hölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization Minimum; Single pointDFT; DFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.06497257167086; -654.17701445646514; Eh; Eh
thumbnail.jpeg29-Sep-20251a_T1_conf2Hölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization Minimum; Single pointDFT; DFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.03774208427694; -654.17892197827689; Eh; Eh
thumbnail.jpeg29-Sep-20252a_S0_optHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; DEF2/J; CPCM(Acetonitrile)-654.20517190089583; Eh
thumbnail.jpeg29-Sep-20252a_S0_spHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Acetonitrile)-654.26340600775484; Eh
thumbnail.jpeg29-Sep-20252av_MD_InitializationHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-311++G(D,P)-764.575414882; Eh
thumbnail.jpeg12-Nov-20253b_DvTE_initHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31G(D)-1322.82349363; Eh
thumbnail.jpeg12-Nov-20253b_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; def2/J; CPCM(Toluene)-1323.47121403153778; Eh
thumbnail.jpeg12-Nov-20253b_S0_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Toluene)-1323.55099704356962; Eh
thumbnail.jpeg12-Nov-20253b_T1_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; def2/J; CPCM(Toluene)-1323.32661504912971; Eh
thumbnail.jpeg12-Nov-20253b_T1_SpHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; def2/J; CPCM(Toluene)-1323.32661504912971; Eh
thumbnail.jpeg12-Nov-20253e_DvTE_initHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31G(D)-1659.76142896; Eh
thumbnail.jpeg12-Nov-20253e_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; def2/J; CPCM(Toluene)-1660.57999656984953; Eh
thumbnail.jpeg12-Nov-20253e_S0_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Toluene)-1660.67629524267454; Eh
thumbnail.jpeg12-Nov-20253f_DvTE_initHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31G(D)-1996.69948472; Eh
thumbnail.jpeg12-Nov-20253f_S0_OptHölter, NiklasOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVP; def2/J; CPCM(Toluene)-1997.56574756349232; Eh
thumbnail.jpeg12-Nov-20253f_S0_SpHölter, NiklasOrca; 6.0.1; RELEASESingle pointDFTdef2-QZVPPD; DEF2/J; CPCM(Toluene)-1997.80690046889049; Eh
thumbnail.jpeg12-Nov-20254b_DvTE_initHölter, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31G(D)-1322.82592565; Eh
Showing results 1 to 20 of 116  next >