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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Jun-2021 | Ta2H2Cp_2Cl4 | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -957.376442212; Eh | |||
![]() | 23-Jun-2021 | PhNNPh-cis | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -572.760354164; Eh | |||
![]() | 28-Dec-2020 | dimer_Zr-(OO)(OH)-Zr_monoprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80517802; Eh | |||
![]() | 28-Dec-2020 | Zr(OOH)2-protonated_conformer2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2044.01286905; Eh | |||
![]() | 28-Dec-2020 | Zr(OH)(OOH)_conformer2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.88319670; Eh | |||
![]() | 28-Dec-2020 | Zr(OOH)(OO)-diprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2043.99630787; Eh | |||
![]() | 28-Dec-2020 | Zr-hydroxo-H2O2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.89604460; Eh | |||
![]() | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_Product | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.548493611; Eh | |||
![]() | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.018593803; Eh | |||
![]() | 28-Dec-2020 | Zr(OH)(OH2) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | -1893.76785259; Eh |
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Subject
- 20 Epoxidation
- 20 Polyoxometalates
- 20 Zirconium
- 17 Borates
- 17 Boron
- 17 Dienes
- 17 Hydroboration
- 17 Transition-metal-free