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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 05-TpBrCF3Ag-Int-III | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3325.03638788; Eh | |||
 | 8-Nov-2024 | 07-TpF27-TS-II-III | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4710.09997360; Eh | |||
 | 8-Nov-2024 | 08-TpF27-Int-II | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4710.10426820; Eh | |||
 | 8-Nov-2024 | 06-TpF27-Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4710.14324827; Eh | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -481.07957233; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3COCH2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -468.18621247; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/1_layer/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -349.58322370; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -498.60257224; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -431.59215847; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/bridge_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1134.69043517; eV |
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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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