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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom11_w3_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3602.7940263; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_ethynyl_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -2473.8816732; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom17_w3_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3603.2844355; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom15_w3_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3602.34010481; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom11_w3_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3602.34111466; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom15_w3_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3603.284404; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_azido_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2601.30789084; Eh | |||
| 26-Aug-2024 | partialimine_w3_opt_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2436.93753465; Eh | |||
| 26-Aug-2024 | partialimine_w_opt_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2284.05200843; Eh | |||
| 26-Aug-2024 | partial_nox_out_dry_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | CC-PVTZ | -2399.126634; Eh |
Results 49851-49860 of 104124 (Search time: 0.033 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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