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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ru/0001 C2H3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Dec-2023 | 14-MECP_Sulf_1Ph_singlet-fw | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.93896273; Eh | |||
 | 25-Dec-2023 | 13-MECP_Sulf_1Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.93127596; Eh | |||
 | 25-Dec-2023 | 12-MECP_Sulf_1Ph_singlet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.93128537; Eh | |||
 | 6-Dec-2023 | /opt [Isomer_VII+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.52935881; Eh | |||
 | 6-Dec-2023 | /opt [Isomer_Vd+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.52023914; Eh | |||
 | 6-Dec-2023 | /opt [Isomer_VI+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.52767851; Eh | |||
 | 6-Dec-2023 | /opt [Isomer_V+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.51785034; Eh | |||
 | 17-Feb-2023 | /M_P_din6_as_c2_12/Ir_P_din6_as_c2_12 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.65319835; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_12/Au_P_din6_as_c2_12 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.68314221; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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