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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_azido_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2601.57948; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_azido_HLT_m062x_ccpvtz | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | CC-PVTZ | -2600.8722183; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_azido_2_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2601.31043290; Eh | |||
| 26-Aug-2024 | pyrrole_nox_HLT_m062x_ccpvtz | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | CC-PVTZ | -1473.8123498; Eh | |||
| 26-Aug-2024 | pyrrole_nox_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1474.03595467; Eh | |||
| 26-Aug-2024 | pyrrole_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1150.53668152; Eh | |||
| 26-Aug-2024 | partialdiimine_nox_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2664.2231284; Eh | |||
| 26-Aug-2024 | partialdiimine_nox_opt_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2663.93161275; Eh | |||
| 26-Aug-2024 | partialimine_w2_opt_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2360.49237799; Eh | |||
| 26-Aug-2024 | partialdiimine_opt_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2340.38333562; Eh |
Results 48611-48620 of 104079 (Search time: 0.029 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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