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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | 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-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-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-Int-III_21 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.71355332; Eh |
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