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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | 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 | 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-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-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 | 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 | Int-I_16 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-31+G(D,P) | -2631.71906554; Eh |
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