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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 | H3Ni(1e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.20715928; Eh | ||||
9-Oct-2023 | HNi4(1e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7854.25390516; Eh | ||||
9-Oct-2023 | Ni4(1e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7853.75034660; Eh |
Results 1-10 of 19 (Search time: 0.001 seconds).
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Subject
- 19 DFT
- 19 Keggin
- 19 Ni4 containing
- 19 Photocatalysis
- 19 Polyoxometalates
- 19 Protonation
- 19 Reduction
Program name
- 19 Gaussian