Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | TS_Ad-Am | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3787.53765781; Eh | |||
 | 3-Nov-2023 | TS_H_-F | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4433.22695731; Eh | |||
 | 18-May-2023 | TS_G1 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.91955237; Eh | |||
 | 18-May-2023 | TSw | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D,P) GEN | -303.097014640; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_TSBC_singlet | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.50460086; Eh | |||
 | 18-May-2023 | TS_E-F | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3861.35043405; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_TSBPD | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.50531568; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_TSBE | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.52674183; Eh | |||
 | 18-May-2023 | TS_E-G | Puiggalí I Jou, Jordi | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3861.32460844; Eh | |||
 | 18-May-2023 | TS_F_-G | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.89882048; Eh |
Results 1-10 of 30 (Search time: 0.0 seconds).