Browsing by Author Alegre Requena, Juan Vicente
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2023 | AQME_workflow | Alegre Requena, Juan Vicente | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D) | -0.500262173673; Eh | |||
 | 28-Apr-2023 | GoodVibes_thermochemistry_and_molecular_coordinates | Alegre Requena, Juan Vicente | Gaussian; 09; IA32W-G09RevA.02 | Single point Structure | - | - | - | |||
 | 28-Apr-2023 | hydrazide_a_(3c) | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -660.616590716; Eh | |||
 | 28-Apr-2023 | Int-I_16 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-31+G(D,P) | -2631.71906554; Eh | |||
 | 28-Apr-2023 | NO2styrene_(4a) | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -514.022917458; Eh | |||
 | 28-Apr-2023 | QNH-CO2Ph-hydraz_12_(1a···3c) | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2117.67483881; Eh | |||
 | 28-Apr-2023 | QNH-CO2Ph_1_(1a) | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -1457.02824312; Eh | |||
 | 28-Apr-2023 | R-Int-II_6 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.71536663; Eh | |||
 | 28-Apr-2023 | R-Int-III_21 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.71355332; Eh | |||
 | 28-Apr-2023 | R-Int-IV_2 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.73486419; Eh | |||
 | 28-Apr-2023 | R-Product_g_(5ca) | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -1174.66934015; Eh | |||
 | 28-Apr-2023 | R-TS-I_24 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.69661814; Eh | |||
 | 28-Apr-2023 | R-TS-II_60 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.70740996; Eh | |||
 | 28-Apr-2023 | R-TS-III_56 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.69433446; Eh | |||
 | 28-Apr-2023 | S-TS-I_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.69562032; Eh | |||
 | 28-Apr-2023 | S-TS-III_4 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.69347664; Eh | |||
 | 19-Mar-2023 | S0-1a_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -898.689164646; Eh | |||
 | 19-Mar-2023 | S0-4_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -860.613307758; Eh | |||
 | 19-Mar-2023 | T1-1a_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D) | -898.637425395; Eh | |||
 | 19-Mar-2023 | T1-4_crest_conf_1 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D) | -860.551215584; Eh |