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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jul-2022 | dmbutanoic_TSIII-IV_oxyl-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2606277; Eh | ||||
22-Oct-2020 | PRODUCT_C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3471.3511626; Eh | ||||
22-Oct-2020 | C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2286.1876382; Eh | ||||
22-Oct-2020 | C70 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2667.3123052; Eh | ||||
28-Jul-2022 | dmbutanoic_TSIII-IV_oxyl-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2586345; Eh | ||||
28-Jul-2022 | dmbutanoic_TSIV-IV_direct-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.3054923; Eh | ||||
28-Jul-2022 | dmbutanoic_TSIV-IV_ohrebound-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2875018; Eh | ||||
28-Jul-2022 | dmbutanoic_TSV_carb-IV-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2586661; Eh | ||||
28-Jul-2022 | dmbutanoic_TSV_carb-IV-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.258697; Eh | ||||
28-Jul-2022 | dmbutanoic_VII-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.3757232; Eh |
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