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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N2/Ag_tr_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.57784816; eV | |||
 | 8-Jan-2024 | iodide-water | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -295.9938764; Eh | |||
 | 8-Jan-2024 | I2-water | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -591.6341141; Eh | |||
 | 17-Feb-2023 | /M_P_din6_as_c2_13/Cd_P_din6_as_c2_13 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.29949829; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_12/Zn_P_din6_as_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.84732008; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C4H9NO_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -499.32252698; eV | |||
 | 25-Dec-2023 | 11-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.93237020; Eh | |||
 | 25-Dec-2023 | 09-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.86346463; Eh | |||
 | 25-Dec-2023 | 10-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.86189031; Eh | |||
 | 25-Dec-2023 | 15-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.93004991; Eh |
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Subject
- 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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