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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Feb-2024 | TSC1C2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.77613248; Eh | |||
 | 18-Oct-2023 | TSC1C2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.77613248; Eh | |||
 | 27-Feb-2024 | TSC1C2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.77613248; Eh | |||
 | 15-Dec-2021 | TSII-III_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8117661; Eh | |||
 | 15-Dec-2021 | TSII-III_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.729197; Eh | |||
 | 15-Dec-2021 | TSIII-IV_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8132247; Eh | |||
 | 15-Dec-2021 | TSIII-IV_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7212247; Eh | |||
 | 23-Jun-2020 | TSr | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.5927499; Eh | |||
| 18-Oct-2023 | TSRedEl | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.81801356; Eh | |||
| 18-Oct-2023 | TSRhH2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2644.56460106; Eh | |||
 | 26-Oct-2022 | TSS(A1-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6212167; Eh | |||
 | 26-Oct-2022 | TSS(A1-A2_I) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6429072; Eh | |||
 | 26-Oct-2022 | TSS(A1_1-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6249281; Eh | |||
 | 26-Oct-2022 | TSS(A1_1-A2_I) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.650176; Eh | |||
 | 26-Oct-2022 | TSS(A1_P-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7738939; Eh | |||
 | 26-Oct-2022 | TSS(A1_P-A2_PP) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7652605; Eh | |||
 | 26-Oct-2022 | TSS(A1_P_1B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7684083; Eh | |||
 | 26-Oct-2022 | TSS(A1_P_1B-A2_PP) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7511835; Eh | |||
 | 26-Oct-2022 | TSS(A1_PP-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.769998; Eh | |||
 | 26-Oct-2022 | TSS(A1_PP_1B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7661443; Eh |