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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Oct-2023 | H3Ni4(0e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.11509186; Eh | ||||
9-Oct-2023 | H3Ni4(2e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.33970453; Eh | ||||
9-Oct-2023 | H2Ni4(2e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7854.83994669; Eh | ||||
9-Oct-2023 | H2Ni4(0e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7854.64661356; Eh | ||||
9-Oct-2023 | HNi4(0e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7854.16299176; Eh | ||||
9-Oct-2023 | Ni4(0e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7853.67551210; Eh | ||||
9-Oct-2023 | H4Ni4(2e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.82806177; Eh | ||||
9-Oct-2023 | H2Ni4(3e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Structure | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7854.91278931; Eh | ||||
9-Oct-2023 | H2Ni4(1e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Structure | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7854.72136130; Eh | ||||
9-Oct-2023 | H3Ni(1e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.20715928; Eh |
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- 18 DFT
- 18 Keggin
- 18 Ni4 containing
- 18 Photocatalysis
- 18 Rubpy3
- 18 Sandwich complexes