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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2022 | B2pin2OMe | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -938.110104677; Eh | ||||
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_substrate_cis_isomer | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -618.285338461; Eh | ||||
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_I1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -1029.82436983; Eh | ||||
11-Oct-2023 | Zr-(OH)5 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3322.40547471; Eh | ||||
11-Oct-2023 | Zr-(OH)6 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3321.92511941; Eh | ||||
13-Jul-2022 | B2pin2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -822.820571756; Eh | ||||
3-Nov-2023 | 12-A_ | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4300.03034677; Eh | ||||
3-Nov-2023 | 12-A | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4300.02729593; Eh | ||||
3-Nov-2023 | 9 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -326.954185651; Eh | ||||
11-Oct-2023 | Zr6-Cl-(OH)2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3707.73819674; Eh |
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Subject
- 26 Epoxidation
- 26 Polyoxometalates
- 20 Zirconium
- 17 Borates
- 17 Boron
- 17 Dienes
- 17 Hydroboration
- 17 Hydrolysis
- 17 phosphoester
- 17 Transition-metal-free
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