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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | OH_radical | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -75.7313803648; 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 | |||
 | 18-May-2023 | Rad_G | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.15941900; Eh | |||
 | 18-May-2023 | E | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80544165; Eh | |||
 | 18-May-2023 | H | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80262320; Eh | |||
 | 18-May-2023 | F | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.92151478; Eh | |||
 | 18-May-2023 | Singlet_O2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -150.254757762; Eh | |||
 | 18-May-2023 | H2O2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -151.547401610; Eh | |||
 | 18-May-2023 | TME | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -235.869827498; 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 |
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