Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | methyletherhelix00d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1309.17827129; Eh | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -481.18668624; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -482.27576388; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2O lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -459.42788204; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2O lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -460.59894529; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -452.23567767; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -453.42166286; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -480.42105544; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2O freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -458.62611804; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH3 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -455.72983498; eV |
Results 91231-91240 of 91738 (Search time: 0.041 seconds).
Discover
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
- next >