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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | FLUOmethyletherhelix00a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4834847; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix0a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4850079; Eh | |||
| 28-Aug-2024 | UVmethyletherhelix0b_cam | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-311+G(D,P) | -1308.7284625; Eh | |||
| 28-Aug-2024 | SP_methyletherhelix0a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1309.4951327; Eh | |||
| 28-Aug-2024 | UV_bme | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-311+G(D,P) | -385.982042; Eh | |||
| 28-Aug-2024 | methyletherhelix00c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1309.17705341; Eh | |||
| 28-Aug-2024 | methyletherhelix0d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1309.17798573; Eh | |||
| 28-Aug-2024 | tol | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -271.575322419; Eh | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/NEB/COCHCH3_CO+CHCH3 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -464.47802208; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/NEB/COCHCH3_CO+CHCH3 lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -465.59626092; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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