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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 3-Nov-2023 | 11 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -460.182677511; Eh | |||
![]() | 11-Oct-2023 | Zr6-Cl2-(OH)2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4091.67731538; Eh | |||
![]() | 11-Oct-2023 | Zr6-Cl2-OH_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4093.1969413; Eh | |||
![]() | 11-Oct-2023 | Zr-(OH)5_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3323.4606168; Eh | |||
![]() | 3-Nov-2023 | TS_B-B_ | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4453.70489259; Eh | |||
![]() | 3-Nov-2023 | 12-H | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4433.25233606; Eh | |||
![]() | 3-Nov-2023 | 12-B_ | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4453.71132162; Eh | |||
![]() | 3-Nov-2023 | 12-G | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3973.03954828; Eh | |||
![]() | 11-Oct-2023 | Zr6-Cl3-OH | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4476.07415180; Eh | |||
![]() | 18-May-2023 | TS_C_-D | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2043.99068582; Eh |
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