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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -455.33896189; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.14996922; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/CH3CHO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -521.68704731; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -415.51106767; eV | |||
 | 14-Aug-2024 | C60CPH-66-Gd-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3245.19531879; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3245.24290569; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-TS | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | UM062X | 6-31G(D,P) SDD GENECP | -3245.17071632; Eh | |||
 | 14-Aug-2024 | C60CPH-66-Gd-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Single point Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3245.23258222; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | GENECP | -3245.19085471; Eh | |||
 | 8-Nov-2024 | 60-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -5437.14357082; Eh |
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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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