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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jan-2020 | /opt/Cu/CH2 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -143.08880871; eV | ||||
4-Sep-2023 | dlpnoSP_Q7 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1133.96441233; Eh | ||||
24-Jan-2020 | /opt/Co/CH2Br2 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -266.12349088; eV | ||||
24-Jan-2020 | /opt/Co/CBr fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -256.67551403; eV | ||||
24-Jan-2020 | /opt/Co/CH2 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -261.08311552; eV | ||||
24-Jan-2020 | /opt/Co/CH hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -258.45544354; eV | ||||
24-Jan-2020 | /opt/Co/CH3 fcc_norm | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -261.78040175; eV | ||||
24-Jan-2020 | /opt/Co/CH3 fcc_rot | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -259.46065922; eV | ||||
24-Jan-2020 | /opt/Co/Br hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -249.49317710; eV | ||||
24-Jan-2020 | /opt/Co/CH top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -256.75237577; eV |
Results 2321-2330 of 6835 (Search time: 0.004 seconds).
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- 1768 Electrochemical CO₂ reduction
- 1750 Explicit solvation
- 1200 Ab initio calculations
- 1200 Ab initio molecular dynamics
- 1200 Cation
- 1200 Gold
- 1200 Water molecules
- 976 Alkali cation
- 976 Bivalent cation
- 976 Electrochemical H₂O reduction
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