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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2021 | TS(2Bendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.739152; Eh | |||
 | 15-Dec-2021 | TS(2Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7365712; Eh | |||
 | 15-Dec-2021 | TS(1Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(1Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | cHT | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -884.8796806; Eh | |||
 | 15-Dec-2021 | TS(1Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7319971; Eh | |||
 | 15-Dec-2021 | TS(1Bendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7252675; Eh | |||
 | 14-Feb-2023 | B3LYP_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2435.3786735; Eh | |||
 | 14-Feb-2023 | B3LYP_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2356.6989743; Eh | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DGDZVP | -5092.81932019; Eh |
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- 1 2023