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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_freq/Ag/C top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -103.82012562; eV | ||||
| 24-Jan-2020 | /opt_freq/Co/H top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -248.73758712; eV | ||||
| 4-Sep-2023 | dlpnoSP_I5 | García-Padilla, Eduardo | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; autoaux | -1055.87058395; Eh | ||||
| 24-Jan-2020 | /opt_freq/Ru/CH2Br2 tb | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -315.10403502; eV | ||||
| 24-Jan-2020 | /opt_freq/Co/CH3 hcp1 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -265.58981022; eV | ||||
| 24-Jan-2020 | /opt_freq/Cu/CH2 hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -150.07487636; eV | ||||
| 24-Jan-2020 | /opt_freq/Co/CH4 top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -269.61806495; eV | ||||
| 24-Jan-2020 | /opt_freq/Cu/CBr top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -142.84223886; eV | ||||
| 24-Jan-2020 | /opt_freq/Co/CH hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -257.83570130; eV | ||||
| 24-Jan-2020 | /opt_freq/Ru/H fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -298.07155659; eV |
Results 17111-17120 of 103542 (Search time: 0.011 seconds).
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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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