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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Oct-2022 | PMI4-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -560.3608412; Eh | ||||
13-Sep-2021 | da-endo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.5579309; Eh | ||||
13-Sep-2021 | da-endo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.5331973; Eh | ||||
13-Sep-2021 | da-exo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.5579336; Eh | ||||
28-Jul-2022 | min_SS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4199.99747376; Eh | ||||
19-Oct-2022 | PMI4-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -631.2798044; Eh | ||||
28-Jul-2022 | dmbutanoic_TSIII-IV_carbonyl-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2797171; Eh | ||||
28-Jul-2022 | dmbutanoic_TSIII-IV_oxyl-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2606277; Eh | ||||
13-Sep-2021 | azo-exo-TS-p | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4420854; Eh | ||||
19-Oct-2022 | PMI4-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -540.5450437; Eh |
Results 31-40 of 469 (Search time: 0.001 seconds).