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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Feb-2019K_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
Login required15-Jan-2025kelly-0-0w-ox_1_2_1354799_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---2268.16121569170627; Eh
Login required15-Jan-2025kelly-0-0w_0_1_1354788_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---2268.34471430681970; Eh
Login required15-Jan-2025kelly-1-0w-ox_1_2_1354862_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization---3110.82586133231780; Eh
Login required15-Jan-2025kelly-1-0w_0_1_1354860_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---3111.00824776435365; Eh
Login required15-Jan-2025kelly-1-Mg-xray-ClO4-2-ox_1_2_1353481_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---4908.56189064834325; Eh
Login required15-Jan-2025kelly-1-Mg-xray-ClO4-2_0_1_1353152_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization---4908.46288960980382; Eh
Login required15-Jan-2025kelly-1-Na-rot-ClO4-ox_1_2_1354786_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---4110.14405059483397; Eh
Login required15-Jan-2025kelly-1-Na-rot-ClO4_0_1_1354713_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization---4110.30519029846437; Eh
Login required15-Jan-2025kelly-2-0w-ox_1_2_1354865_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---3992.73636205465300; Eh
Login required15-Jan-2025kelly-2-0w_0_1_1354863_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---3992.91645834144583; Eh
Login required15-Jan-2025kelly-2-Mg-ClO4-2-ox_1_2_1354707_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---7435.38190597245921; Eh
Login required15-Jan-2025kelly-2-Mg-ClO4-2_0_1_1353451_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization---7435.55101765265499; Eh
Login required15-Jan-2025kelly-2-Na-ClO4-ox_1_2_1354797_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---5838.54762334299448; Eh
Login required15-Jan-2025kelly-2-Na-ClO4_0_1_1354715_outSwart, MarcelOrca; 6.0.0; RELEASEGeometry optimization Minimum---5838.67045548972601; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5405296; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5243857; Eh
thumbnail.jpeg28-Jul-2022KIE_TS_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-3974.64865664; Eh
thumbnail.jpeg28-Jul-2022KIE_ts_oxo_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-4879.60256632; Eh
Login required13-May-2021kitelopez, ricardGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-