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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_geom3_w3_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3602.786083; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom2_w4_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.7644984; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom3_w4_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.765013; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom2_w4_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3678.78608713; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom3_w3_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3603.2856548; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom3_w3_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3602.34558870; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_ethynyl_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3773.0864575; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_ethynyl_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -3771.6841553; Eh | |||
 | 6-Sep-2024 | /M06L/W W03O11-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo09O31-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 79561-79570 of 104126 (Search time: 0.047 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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