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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/Au_tr_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.91009167; eV | |||
 | 8-Jan-2024 | I-radical-water | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | GENECP | -295.785336; Eh | |||
 | 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_12/Zn_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 | - | -605.34760942; eV | |||
| 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 | |||
 | 25-Dec-2023 | 18-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw_ScanSO_0e1_ | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2272.01770641; Eh | |||
 | 25-Dec-2023 | 20-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_bk-C2-F | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.86221840; Eh | |||
 | 25-Dec-2023 | 22-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_fw | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.90861438; Eh | |||
 | 25-Dec-2023 | 21-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.85863980; Eh |
Results 26791-26800 of 100263 (Search time: 0.018 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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