Browsing by Author Villares, Mario
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Oct-2025 | /reac_prod_actspec_cyc/opt 2 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -421.584248850; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt 4 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1218.00018452; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt 4_n | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1218.00227936; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt f_anion | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -99.8797140747; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt fs6 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -2488.94906966; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt fs7 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -2887.12532884; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt fs8_l | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -3285.29912020; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt ProdS | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1217.96547608; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -398.319998376; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s2 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -796.279781395; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s2_anionic | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -796.545115472; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s2_radical | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31G(D,P) GEN | -796.314857855; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s2h | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -797.065076750; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s3_open | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1194.74916965; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s3h | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1195.24483394; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s4 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1592.61745063; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s4_open | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1592.94013765; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s4f | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1692.60236089; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s4h | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -1593.42210462; Eh | |||
| 29-Oct-2025 | /reac_prod_actspec_cyc/opt s5 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -2052.99200752; Eh |