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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Aug-2023 | hbtp_scholl_pm_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.8044769; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pp_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15474067; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pp_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.8086974; Eh | |||
 | 18-Oct-2022 | hcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -92.8824272; Eh | |||
 | 19-Oct-2022 | hcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -92.8824272; Eh | |||
 | 13-Feb-2023 | hcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -92.8824272; Eh | |||
 | 10-May-2023 | HCN-BrF | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RMP2-Full | AUG-CC-PVTZ GEN | -607.825112209; Eh | |||
 | 10-May-2023 | HCN-HCl | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RMP2-Full | AUG-CC-PVTZ GEN | -553.018929215; Eh | |||
 | 10-May-2023 | HCN-HCN | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RMP2-Full | AUG-CC-PVTZ GEN | -185.821946199; Eh | |||
 | 10-May-2023 | HCN-HNC | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RMP2-Full | AUG-CC-PVTZ GEN | -185.809177444; Eh | |||
 | 10-May-2023 | HCN-IF | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RMP2-Full | AUG-CC-PVTZ GEN | -487.012118693; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIII_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2600407; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIII_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.278459; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIII_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2923937; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIV_oxyl_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2726177; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIV_oxyl_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2936001; Eh | |||
 | 28-Jul-2022 | hexanoic-MnIV_oxyl_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2745739; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-beta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2464312; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-delta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2622492; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-delta-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.258796; Eh |