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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_s1/Zn_sq_C5P2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.70516011; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Pd_sq_C5S4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.90552580; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Rh_sq_C5S4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.19135225; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S4/Zn_sq_C5S4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.24854168; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Ag_sq_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.60519793; eV | |||
 | 4-Apr-2023 | /CoFeIINO LS_Co(II)-OH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3689.78826843; Eh | |||
 | 4-Apr-2023 | /CoFeIINO HS_Co(II)-O | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3689.14370934; Eh | |||
 | 4-Apr-2023 | /CoFeIINO HS_Co(II)-OH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3689.78898080; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Au_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.09848522; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Os_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.23931818; eV |
Results 30081-30090 of 101953 (Search time: 0.019 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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